3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid

C15H12N2O4S — CID 167981446

IUPAC3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O4S/c1-10-5-6-11(9-16)7-14(10)22(20,21)17-13-4-2-3-12(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyCGMWLIKJMISXEP-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.37
Rot. Bonds4

About 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid

3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 167981446) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID167981446
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O4S/c1-10-5-6-11(9-16)7-14(10)22(20,21)17-13-4-2-3-12(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyCGMWLIKJMISXEP-UHFFFAOYSA-N
XLogP2.37
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2-chloro-N-(3-chloro-4-methylphenyl)-5-cyanobenzenesulfonamide
CID 80696837
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoic acid
CID 106265350
5-cyano-N-(4-formylphenyl)-2-methylbenzenesulfonamide
CID 106912855
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
5-cyano-2-methyl-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 103739261
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462
methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
CID 49186745
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid (CID 167981446) is 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(C#N)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is CGMWLIKJMISXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-10-5-6-11(9-16)7-14(10)22(20,21)17-13-4-2-3-12(8-13)15(18)19/h2-8,17H,1H3,(H,18,19).
What are the key properties of 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid?
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 167981446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).