4-[benzenesulfonyl(methyl)amino]benzoic acid

C14H13NO4S — CID 804306

IUPAC4-[benzenesulfonyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,19)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17)
InChIKeyUKZSZLMBZKZOQQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.21
Rot. Bonds4

About 4-[benzenesulfonyl(methyl)amino]benzoic acid

4-[benzenesulfonyl(methyl)amino]benzoic acid (PubChem CID 804306) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]benzoic acid
PubChem CID804306
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4-[benzenesulfonyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,19)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17)
InChIKeyUKZSZLMBZKZOQQ-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-butan-2-yl]benzamide
CID 762069
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
CID 1339367
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100563895
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
N-methyl-N-[4-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10066599
4-[benzenesulfonyl(methyl)amino]-N-cyclopentyl-N-methylbenzamide
CID 99950308
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]benzoic acid (CID 804306) is 4-[benzenesulfonyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]benzoic acid?
The InChIKey is UKZSZLMBZKZOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,19)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]benzoic acid?
4-[benzenesulfonyl(methyl)amino]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]benzoic acid is sourced from PubChem (CID 804306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).