3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H13ClN2O6S — CID 4663322

IUPAC3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(8-14(12)18(21)22)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)
InChIKeyRRKJMUPYYYTTHR-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.74
Rot. Bonds7

About 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 4663322) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID4663322
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(8-14(12)18(21)22)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)
InChIKeyRRKJMUPYYYTTHR-UHFFFAOYSA-N
XLogP2.74
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.74
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

(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(3,3-diphenylpropyl)-3-methylbutanamide
CID 42697386
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 23002624
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158
3,4-dichloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103825631
(3S)-3-(2-chlorophenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 2431733
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 4663322) is 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is RRKJMUPYYYTTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c16-12-7-6-11(8-14(12)18(21)22)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20).
What are the key properties of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 384.80 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4663322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).