4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid

C14H12ClNO4S — CID 729555

IUPAC4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c1-16(12-6-2-10(3-7-12)14(17)18)21(19,20)13-8-4-11(15)5-9-13/h2-9H,1H3,(H,17,18)
InChIKeyHRDYWODQYYNECM-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.86
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid

4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid (PubChem CID 729555) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid
PubChem CID729555
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c1-16(12-6-2-10(3-7-12)14(17)18)21(19,20)13-8-4-11(15)5-9-13/h2-9H,1H3,(H,17,18)
InChIKeyHRDYWODQYYNECM-UHFFFAOYSA-N
XLogP2.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
4-(((4-Chlorophenyl)sulfonyl)amino)benzoic acid
CID 39854
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
5-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 5003977
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036
4-(2,5-Dichlorobenzenesulfonamido)benzoic acid
CID 776763
3-(Ethyl(phenyl)sulfamoyl)benzoic acid
CID 2329208
4-(((3-Chlorophenyl)sulfonyl)amino)benzoic acid
CID 1299802

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid (CID 729555) is 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid?
The InChIKey is HRDYWODQYYNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-16(12-6-2-10(3-7-12)14(17)18)21(19,20)13-8-4-11(15)5-9-13/h2-9H,1H3,(H,17,18).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid?
4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid has a molecular weight of 325.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 729555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).