Chemical Properties of BENZTHIAZIDE

InChI

InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

InChI Key

NDTSRXAMMQDVSW-UHFFFAOYSA-N

Formula

C15H14ClN3O4S3

SMILES

NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O

Molecular Weight¹

431.95

Other Names

• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)methyl)-6-chloro-, 1,1-dioxide
• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, dioxide-1,1-
• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide
• 3-((Benzylthio)methyl)-6-chloro-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• 3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• 3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide
• Aquatag
• Benzothiazide
• Dihydrex
• Diucen
• Diucene
• Edemex
• Exna
• Exosalt
• Fovane
• Freeuril
• HyDrine
• Lemazide
• Naclex
• P 1393
• Pfizer 1393
• Proaqua
• Regulon
• Urese

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	67.85	kJ/mol	Joback Calculated Property
log10WS	-4.46		Aq. Solubility Prediction
logPoct/wat	2.243		Crippen Calculated Property
McVol	274.240	ml/mol	McGowan Calculated Property
Inp	[2680.00; 2680.00]
Inp	2680.00		NIST
Inp	2680.00		NIST
Tfus	[504.65; 504.65]	K
Tfus	504.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	504.65	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[370.19; 782.43]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.66420e+01
Coefficient B			1.31517e+00
Coefficient C			-6.18380e-04
Coefficient D			2.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	370.19	J/mol×K	273.00	Calculated Property
Cp,gas	445.81	J/mol×K	353.78	Calculated Property
Cp,gas	513.76	J/mol×K	434.56	Calculated Property
Cp,gas	574.14	J/mol×K	515.33	Calculated Property
Cp,gas	627.03	J/mol×K	596.11	Calculated Property
Cp,gas	672.53	J/mol×K	676.89	Calculated Property
Cp,gas	710.73	J/mol×K	757.67	Calculated Property
Cp,gas	741.72	J/mol×K	838.44	Calculated Property
Cp,gas	765.59	J/mol×K	919.22	Calculated Property
Cp,gas	782.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to BENZTHIAZIDE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.