4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

C21H18ClNO4S — CID 2396278

IUPAC4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO4S/c22-19-10-12-20(13-11-19)28(26,27)23(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyVOEXELGKQPYTIN-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.43
Rot. Bonds7

About 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 2396278) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
PubChem CID2396278
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO4S/c22-19-10-12-20(13-11-19)28(26,27)23(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKeyVOEXELGKQPYTIN-UHFFFAOYSA-N
XLogP4.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
4-{[(4-Chloro-benzenesulfonyl)-(2-fluoro-benzyl)-amino]-methyl}-2-fluorobenzoic acid
CID 46891328
4-[[(4-Chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
CID 66978859
4-([(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl)benzoic acid
CID 1314337
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656437
(2S,6S)-6-(4-chlorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656439
(2S,6S)-6-(3-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656441
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656525
(2S,6S)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102599

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (CID 2396278) is 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is VOEXELGKQPYTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-19-10-12-20(13-11-19)28(26,27)23(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(24)25/h1-13H,14-15H2,(H,24,25).
What are the key properties of 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 2396278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).