2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

C21H18N2O6S — CID 1076709

IUPAC2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-16-11-9-15(10-12-16)23-30(27,28)17-6-4-5-14(13-17)20(24)22-19-8-3-2-7-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyNNOAIIDBGATZSX-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.45
Rot. Bonds7

About 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1076709) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1076709
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-16-11-9-15(10-12-16)23-30(27,28)17-6-4-5-14(13-17)20(24)22-19-8-3-2-7-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyNNOAIIDBGATZSX-UHFFFAOYSA-N
XLogP3.45
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic Acid
CID 2193203
2-({3-[(Diethylamino)sulfonyl]-4-methoxybenzoyl}amino)benzoic acid
CID 1521222
2-[3-[4-(2-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11595935
3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
2-Amino-5-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 2357265
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 24639827
2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-({2-[(4-Methoxyanilino)carbonyl]anilino}carbonyl)benzoic acid
CID 982166
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1076709) is 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is NNOAIIDBGATZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-29-16-11-9-15(10-12-16)23-30(27,28)17-6-4-5-14(13-17)20(24)22-19-8-3-2-7-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1076709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).