4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid

C21H16ClNO5S — CID 70685183

IUPAC4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16ClNO5S/c1-14-2-12-19(13-3-14)29(27,28)23(18-10-6-16(7-11-18)21(25)26)20(24)15-4-8-17(22)9-5-15/h2-13H,1H3,(H,25,26)
InChIKeyONXMKVDVZAXVMG-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.38
Rot. Bonds5

About 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid

4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 70685183) has the molecular formula C21H16ClNO5S and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID70685183
Molecular FormulaC21H16ClNO5S
Molecular Weight429.88 g/mol
Exact Mass429.04
IUPAC Name4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16ClNO5S/c1-14-2-12-19(13-3-14)29(27,28)23(18-10-6-16(7-11-18)21(25)26)20(24)15-4-8-17(22)9-5-15/h2-13H,1H3,(H,25,26)
InChIKeyONXMKVDVZAXVMG-UHFFFAOYSA-N
XLogP4.38
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
4-{[(4-Chlorophenyl)sulfonyl](methyl)amino}benzoic acid
CID 729555
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
3-[Benzyl(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3866743
4-[3-(3,4-Dichloro-benzenesulfonylamino)-benzoylamino]-benzoic acid
CID 11979264
Tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
CID 162715155
4-(4-Chloro-3-phenylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1087378

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid (CID 70685183) is 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is ONXMKVDVZAXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5S/c1-14-2-12-19(13-3-14)29(27,28)23(18-10-6-16(7-11-18)21(25)26)20(24)15-4-8-17(22)9-5-15/h2-13H,1H3,(H,25,26).
What are the key properties of 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid?
4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 429.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 70685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).