3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid

C16H16N2O5S — CID 2975645

IUPAC3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C16H16N2O5S/c1-10-3-4-12(16(20)21)9-15(10)18-24(22,23)14-7-5-13(6-8-14)17-11(2)19/h3-9,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyYCHKXEICJLMLGE-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.45
Rot. Bonds5

About 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid

3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid (PubChem CID 2975645) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
PubChem CID2975645
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C16H16N2O5S/c1-10-3-4-12(16(20)21)9-15(10)18-24(22,23)14-7-5-13(6-8-14)17-11(2)19/h3-9,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyYCHKXEICJLMLGE-UHFFFAOYSA-N
XLogP2.45
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
N-[4-[[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
CID 1319892
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 24591397
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
N-[4-[(2-methoxy-4,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 110776847
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
4-methyl-3-(pyridin-3-ylsulfonylamino)benzoic acid
CID 24709903
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid (CID 2975645) is 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid is CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid?
The InChIKey is YCHKXEICJLMLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10-3-4-12(16(20)21)9-15(10)18-24(22,23)14-7-5-13(6-8-14)17-11(2)19/h3-9,18H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid?
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid is sourced from PubChem (CID 2975645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).