4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

C20H14Cl2N2O5S — CID 1266319

IUPAC4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H14Cl2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-4-2-1-3-5-13)30(28,29)24-14-8-6-12(7-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyZRQJVMRJBGWMRM-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.74
Rot. Bonds6

About 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid

4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 1266319) has the molecular formula C20H14Cl2N2O5S and a molecular weight of 465.31 g/mol. Its IUPAC name is 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
PubChem CID1266319
Molecular FormulaC20H14Cl2N2O5S
Molecular Weight465.31 g/mol
Exact Mass464.00
IUPAC Name4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H14Cl2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-4-2-1-3-5-13)30(28,29)24-14-8-6-12(7-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
InChIKeyZRQJVMRJBGWMRM-UHFFFAOYSA-N
XLogP4.74
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
5-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 5003977
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
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
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036
4-[3-(3,4-Dichloro-benzenesulfonylamino)-benzoylamino]-benzoic acid
CID 11979264
Tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
CID 162715155
2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoic Acid
CID 2325693
Bay-8002
CID 992293
4-(4-Chloro-3-phenylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1087378

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid (CID 1266319) is 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is ZRQJVMRJBGWMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O5S/c21-16-11-17(22)18(10-15(16)19(25)23-13-4-2-1-3-5-13)30(28,29)24-14-8-6-12(7-9-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27).
What are the key properties of 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 465.31 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dichloro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1266319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).