(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid

C15H12Cl2N2O6S — CID 41259141

IUPAC(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C15H12Cl2N2O6S/c16-11-4-2-1-3-10(11)13(8-15(20)21)18-26(24,25)9-5-6-12(17)14(7-9)19(22)23/h1-7,13,18H,8H2,(H,20,21)/t13-/m0/s1
InChIKeyQIUWUCCIXSFRCL-ZDUSSCGKSA-N
MW419.24 g/mol
LogP3.40
Rot. Bonds7

About (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid

(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid (PubChem CID 41259141) has the molecular formula C15H12Cl2N2O6S and a molecular weight of 419.24 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
PubChem CID41259141
Molecular FormulaC15H12Cl2N2O6S
Molecular Weight419.24 g/mol
Exact Mass417.98
IUPAC Name(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C15H12Cl2N2O6S/c16-11-4-2-1-3-10(11)13(8-15(20)21)18-26(24,25)9-5-6-12(17)14(7-9)19(22)23/h1-7,13,18H,8H2,(H,20,21)/t13-/m0/s1
InChIKeyQIUWUCCIXSFRCL-ZDUSSCGKSA-N
XLogP3.40
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
(3S)-3-(2-chlorophenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 2431733
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
CID 42554627
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
CID 42697386
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid (CID 41259141) is (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid is O=C(O)C[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid?
The InChIKey is QIUWUCCIXSFRCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12Cl2N2O6S/c16-11-4-2-1-3-10(11)13(8-15(20)21)18-26(24,25)9-5-6-12(17)14(7-9)19(22)23/h1-7,13,18H,8H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid?
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid has a molecular weight of 419.24 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 41259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).