5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid

C15H13NO6S — CID 45407611

IUPAC5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C15H13NO6S/c1-9-5-6-12(8-13(9)15(19)20)23(21,22)16-11-4-2-3-10(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)
InChIKeyOYXWXAKATHWDMF-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.19
Rot. Bonds5

About 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid

5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 45407611) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID45407611
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C15H13NO6S/c1-9-5-6-12(8-13(9)15(19)20)23(21,22)16-11-4-2-3-10(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)
InChIKeyOYXWXAKATHWDMF-UHFFFAOYSA-N
XLogP2.19
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
2-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 51113766

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid (CID 45407611) is 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is OYXWXAKATHWDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-9-5-6-12(8-13(9)15(19)20)23(21,22)16-11-4-2-3-10(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid?
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 335.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 45407611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).