Chemical Properties of Nimesulide (CAS 51803-78-2)

InChI

InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

InChI Key

HYWYRSMBCFDLJT-UHFFFAOYSA-N

Formula

C13H12N2O5S

SMILES

CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1

Molecular Weight¹

308.31

CAS

51803-78-2

Other Names

• 4'-Nitro-2'-phenoxymethanesulfonanilide
• 4-Nitro-2-phenoxy-methanesulfonanilide
• Aulin
• Flogovital
• Mesulid
• Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-
• Methanesulfonanilide, 4'-nitro-2'-phenoxy-
• N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide
• N-(4-nitro-2-phenoxyphenyl)methanesulfonamide (nimesulide)
• N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide
• Nimed
• Nisulid
• R-805
• Sulidene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.76	kJ/mol	Joback Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-4.49		Aq. Solubility Prediction
logPoct/wat	2.759		Crippen Calculated Property
McVol	207.870	ml/mol	McGowan Calculated Property
Tboil	666.28	K	Relay (1.0) Calculated Property
Tfus	[416.90; 422.20]	K
Tfus	422.20	K	Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
Tfus	416.90	K	Aq. Solubility Prediction

Cheméo can also estimate 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 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[276.62; 617.73]	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			1.48800e+01
Coefficient B			1.10797e+00
Coefficient C			-5.62120e-04
Coefficient D			5.70000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.62	J/mol×K	273.00	Calculated Property
Cp,gas	339.02	J/mol×K	353.78	Calculated Property
Cp,gas	394.88	J/mol×K	434.56	Calculated Property
Cp,gas	444.37	J/mol×K	515.33	Calculated Property
Cp,gas	487.68	J/mol×K	596.11	Calculated Property
Cp,gas	524.98	J/mol×K	676.89	Calculated Property
Cp,gas	556.45	J/mol×K	757.67	Calculated Property
Cp,gas	582.28	J/mol×K	838.44	Calculated Property
Cp,gas	602.65	J/mol×K	919.22	Calculated Property
Cp,gas	617.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nimesulide.

Mixtures

• Water + Nimesulide
• Ethanol + Nimesulide
• 1-Octanol + Nimesulide

Sources

• Cheméo Relay (1.0)
• 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
• Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.