3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid

C17H18ClNO4S — CID 3713112

IUPAC3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-2-8-16(9-3-13)24(22,23)19(11-10-17(20)21)12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyFVIOKBFXIIJCFM-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.31
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid

3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 3713112) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID3713112
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-2-8-16(9-3-13)24(22,23)19(11-10-17(20)21)12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyFVIOKBFXIIJCFM-UHFFFAOYSA-N
XLogP3.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11509354
3-(N-benzyl2-chlorobenzenesulfonamido)propanoic acid
CID 2443720
3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid
CID 2443733
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102609
(2S)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102612
2-(N-benzyl4-chlorobenzenesulfonamido)acetic acid
CID 1353981
Carboxylic acid deriv. A9
CID 23645762
Carboxylic acid deriv. A25
CID 23645778
Carboxylic acid deriv. A13
CID 23645766
3-(N-benzyl2,6-dichlorobenzenesulfonamido)propanoic acid
CID 2443723
(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263553
(2S,5R)-2-(4-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263554

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 3713112) is 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is FVIOKBFXIIJCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-13-2-8-16(9-3-13)24(22,23)19(11-10-17(20)21)12-14-4-6-15(18)7-5-14/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3713112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).