3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid

C15H12ClNO5S — CID 3244183

IUPAC3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO5S/c1-9(18)17-13-8-10(15(19)20)2-7-14(13)23(21,22)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyNLIOLKVEJDGEKR-UHFFFAOYSA-N
MW353.78 g/mol
LogP2.83
Rot. Bonds4

About 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid

3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid (PubChem CID 3244183) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid
PubChem CID3244183
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC Name3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO5S/c1-9(18)17-13-8-10(15(19)20)2-7-14(13)23(21,22)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyNLIOLKVEJDGEKR-UHFFFAOYSA-N
XLogP2.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
Bay-8002
CID 992293
3-(2-Chloro-5-p-tolylsulfamoyl-benzoylamino)-benzoic acid
CID 1105117
3-(Butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
CID 4590454
4-(4-Methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
4-(Phenylthio)-3-(propionylamino)benzoic acid
CID 6618929
Dimethyl 5-[({1-[(4-chlorophenyl)sulfonyl]cyclopropyl}carbonyl)amino]isophthalate
CID 12005070
3-(4-Chlorobenzenesulfonyl)-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-7-carboxamide
CID 54687796
3-(4-Chlorobenzenesulfonyl)-N-(2,5-dimethylphenyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxamide
CID 54687805
3-({[(4-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 880215

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid?
The IUPAC name of 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid (CID 3244183) is 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid.
What is the SMILES notation for 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid?
The canonical SMILES for 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid is CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid?
The InChIKey is NLIOLKVEJDGEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-9(18)17-13-8-10(15(19)20)2-7-14(13)23(21,22)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid?
3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid has a molecular weight of 353.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(4-chlorophenyl)sulfonylbenzoic acid is sourced from PubChem (CID 3244183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).