2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid

C16H14N2O4S — CID 71874462

IUPAC2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C16H14N2O4S/c1-10-4-3-5-13(16(19)20)15(10)18-23(21,22)14-7-6-12(9-17)8-11(14)2/h3-8,18H,1-2H3,(H,19,20)
InChIKeyAOWSMUOFNLBYPD-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.67
Rot. Bonds4

About 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid

2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 71874462) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
PubChem CID71874462
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C16H14N2O4S/c1-10-4-3-5-13(16(19)20)15(10)18-23(21,22)14-7-6-12(9-17)8-11(14)2/h3-8,18H,1-2H3,(H,19,20)
InChIKeyAOWSMUOFNLBYPD-UHFFFAOYSA-N
XLogP2.67
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(2-hydroxy-6-methylphenyl)-2-methylbenzenesulfonamide
CID 103930776
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
3-[(4-cyano-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 106996494
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
2-chloro-5-cyano-N-(2-hydroxy-6-methylphenyl)benzenesulfonamide
CID 80698371
N-(2-aminophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996452
4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide
CID 106998702
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
N-(2-bromo-3-chlorophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 103522055
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
N-[4-cyano-2-[(2-methylphenyl)sulfonylamino]phenyl]-2-methylbenzenesulfonamide
CID 118497699
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid (CID 71874462) is 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid is Cc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is AOWSMUOFNLBYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10-4-3-5-13(16(19)20)15(10)18-23(21,22)14-7-6-12(9-17)8-11(14)2/h3-8,18H,1-2H3,(H,19,20).
What are the key properties of 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid?
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 71874462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).