4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

C20H15ClN2O5S — CID 1087378

IUPAC4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-18-11-10-16(12-17(18)19(24)22-14-4-2-1-3-5-14)29(27,28)23-15-8-6-13(7-9-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyOFNULMHYNDEIAH-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.09
Rot. Bonds6

About 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 1087378) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
PubChem CID1087378
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-18-11-10-16(12-17(18)19(24)22-14-4-2-1-3-5-14)29(27,28)23-15-8-6-13(7-9-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyOFNULMHYNDEIAH-UHFFFAOYSA-N
XLogP4.09
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(Azepane-1-sulfonyl)-2-chloro-benzoylamino]-benzoic acid
CID 1043267
4-(((4-Chlorophenyl)sulfonyl)amino)benzoic acid
CID 39854
5-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 2389220
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
4-{[(4-Chlorophenyl)sulfonyl](methyl)amino}benzoic acid
CID 729555
Stk156614
CID 1364583
2-[2-Chloro-5-(3-fluoro-phenylsulfamoyl)-benzoylamino]-benzoic acid
CID 1105141
2-{[2,4-Dichloro-5-(1-piperidinylsulfonyl)benzoyl]amino}benzoic acid
CID 1216381
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (CID 1087378) is 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is OFNULMHYNDEIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c21-18-11-10-16(12-17(18)19(24)22-14-4-2-1-3-5-14)29(27,28)23-15-8-6-13(7-9-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26).
What are the key properties of 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 430.87 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1087378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).