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

C22H18N2O6S — CID 1355824

IUPAC4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H18N2O6S/c1-14(25)16-4-2-6-19(12-16)24-31(29,30)20-7-3-5-17(13-20)21(26)23-18-10-8-15(9-11-18)22(27)28/h2-13,24H,1H3,(H,23,26)(H,27,28)
InChIKeyPUBUOTFILXLRAK-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.64
Rot. Bonds7

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

4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1355824) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1355824
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C22H18N2O6S/c1-14(25)16-4-2-6-19(12-16)24-31(29,30)20-7-3-5-17(13-20)21(26)23-18-10-8-15(9-11-18)22(27)28/h2-13,24H,1H3,(H,23,26)(H,27,28)
InChIKeyPUBUOTFILXLRAK-UHFFFAOYSA-N
XLogP3.64
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 158643553
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
N-(4-acetylphenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 26663686
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
3-(benzenesulfonamido)-N-(3-chloro-4-methylphenyl)benzamide
CID 9412716
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
3-(benzenesulfonamido)-N-naphthalen-2-ylbenzamide
CID 41448840
N-(4-acetylphenyl)-3-(butan-2-ylsulfamoyl)benzamide
CID 109062983
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1355824) is 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is PUBUOTFILXLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-14(25)16-4-2-6-19(12-16)24-31(29,30)20-7-3-5-17(13-20)21(26)23-18-10-8-15(9-11-18)22(27)28/h2-13,24H,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 438.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1355824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).