4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid

C23H20N2O6S — CID 1144137

IUPAC4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1
InChIInChI=1S/C23H20N2O6S/c1-14-3-4-18(22(27)24-19-9-7-17(8-10-19)23(28)29)13-21(14)32(30,31)25-20-11-5-16(6-12-20)15(2)26/h3-13,25H,1-2H3,(H,24,27)(H,28,29)
InChIKeyLFBUSURMUQHELA-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.95
Rot. Bonds7

About 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid

4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid (PubChem CID 1144137) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
PubChem CID1144137
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1
InChIInChI=1S/C23H20N2O6S/c1-14-3-4-18(22(27)24-19-9-7-17(8-10-19)23(28)29)13-21(14)32(30,31)25-20-11-5-16(6-12-20)15(2)26/h3-13,25H,1-2H3,(H,24,27)(H,28,29)
InChIKeyLFBUSURMUQHELA-UHFFFAOYSA-N
XLogP3.95
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid (CID 1144137) is 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid is CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1.
What is the InChIKey of 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The InChIKey is LFBUSURMUQHELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-14-3-4-18(22(27)24-19-9-7-17(8-10-19)23(28)29)13-21(14)32(30,31)25-20-11-5-16(6-12-20)15(2)26/h3-13,25H,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid has a molecular weight of 452.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-acetylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 1144137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).