3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid

C15H14N2O6S — CID 108766490

IUPAC3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-24(22,23)17-11-5-2-9(3-6-11)14(19)16-12-7-4-10(15(20)21)8-13(12)18/h2-8,17-18H,1H3,(H,16,19)(H,20,21)
InChIKeyBEGIEWAHPRANNR-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.71
Rot. Bonds5

About 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid

3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid (PubChem CID 108766490) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
PubChem CID108766490
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-24(22,23)17-11-5-2-9(3-6-11)14(19)16-12-7-4-10(15(20)21)8-13(12)18/h2-8,17-18H,1H3,(H,16,19)(H,20,21)
InChIKeyBEGIEWAHPRANNR-UHFFFAOYSA-N
XLogP1.71
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 108767152
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
N-(4-iodo-2-methylphenyl)-4-(methanesulfonamido)benzamide
CID 1249872
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
N-(4-iodophenyl)-4-(methanesulfonamido)benzamide
CID 1289280
4-[[3-(methanesulfonamido)-4-methylphenyl]carbamoyl]benzoic acid
CID 146132998
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
N-(3,4-difluorophenyl)-4-(methanesulfonamido)benzamide
CID 1265569
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
4-(methanesulfonamido)-N-(2-propan-2-ylphenyl)benzamide
CID 51179900
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid (CID 108766490) is 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid is CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1.
What is the InChIKey of 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid?
The InChIKey is BEGIEWAHPRANNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-24(22,23)17-11-5-2-9(3-6-11)14(19)16-12-7-4-10(15(20)21)8-13(12)18/h2-8,17-18H,1H3,(H,16,19)(H,20,21).
What are the key properties of 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid?
3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid has a molecular weight of 350.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid is sourced from PubChem (CID 108766490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).