2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid

C17H17ClN2O5S — CID 3139802

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyHJNJPFDXNLDBOP-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid

2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 3139802) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid
PubChem CID3139802
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyHJNJPFDXNLDBOP-UHFFFAOYSA-N
XLogP2.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid (CID 3139802) is 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is HJNJPFDXNLDBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 396.85 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 3139802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).