methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate

C16H13FN2O4S — CID 71879822

IUPACmethyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C16H13FN2O4S/c1-10-3-4-11(9-18)7-14(10)19-24(21,22)15-8-12(17)5-6-13(15)16(20)23-2/h3-8,19H,1-2H3
InChIKeyMRWWQVCHTYGRLH-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 71879822) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate
PubChem CID71879822
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Namemethyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C16H13FN2O4S/c1-10-3-4-11(9-18)7-14(10)19-24(21,22)15-8-12(17)5-6-13(15)16(20)23-2/h3-8,19H,1-2H3
InChIKeyMRWWQVCHTYGRLH-UHFFFAOYSA-N
XLogP2.59
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
N-[4-cyano-2-[(2,4-difluorophenyl)sulfonylamino]phenyl]-2,4-difluorobenzenesulfonamide
CID 70140206
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
5-cyano-N-(2,5-difluoro-4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 71970973
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 2-[(2-bromo-4-fluorophenyl)sulfamoyl]benzoate
CID 3831628
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate (CID 71879822) is methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is MRWWQVCHTYGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10-3-4-11(9-18)7-14(10)19-24(21,22)15-8-12(17)5-6-13(15)16(20)23-2/h3-8,19H,1-2H3.
What are the key properties of methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 348.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 71879822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).