4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid

C22H18Cl2N2O5S — CID 17426163

IUPAC4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c23-17-7-4-8-18(24)20(17)32(30,31)26-19(13-14-5-2-1-3-6-14)21(27)25-16-11-9-15(10-12-16)22(28)29/h1-12,19,26H,13H2,(H,25,27)(H,28,29)
InChIKeyNXJSDQCBKDTPTG-UHFFFAOYSA-N
MW493.37 g/mol
LogP4.22
Rot. Bonds8

About 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid

4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 17426163) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID17426163
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Name4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C22H18Cl2N2O5S/c23-17-7-4-8-18(24)20(17)32(30,31)26-19(13-14-5-2-1-3-6-14)21(27)25-16-11-9-15(10-12-16)22(28)29/h1-12,19,26H,13H2,(H,25,27)(H,28,29)
InChIKeyNXJSDQCBKDTPTG-UHFFFAOYSA-N
XLogP4.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-chlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537449
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,6-dichlorophenyl)-3-phenylpropanamide
CID 41374437
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2S)-N-(3,4-dichlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537513
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2S)-N-(4-acetamidophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537725
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid (CID 17426163) is 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is NXJSDQCBKDTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c23-17-7-4-8-18(24)20(17)32(30,31)26-19(13-14-5-2-1-3-6-14)21(27)25-16-11-9-15(10-12-16)22(28)29/h1-12,19,26H,13H2,(H,25,27)(H,28,29).
What are the key properties of 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 493.37 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,6-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 17426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).