2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H13ClN2O6S — CID 56726550

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(9-14(12)18(21)22)25(23,24)17-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,17H,8H2,(H,19,20)
InChIKeySSWZIMBYMGTBCU-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.22
Rot. Bonds7

About 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 56726550) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID56726550
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(9-14(12)18(21)22)25(23,24)17-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,17H,8H2,(H,19,20)
InChIKeySSWZIMBYMGTBCU-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
2-[(4-chloro-3-cyanophenyl)sulfonylamino]-3-phenylpropanamide
CID 49456467
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 56726550) is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is SSWZIMBYMGTBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c16-12-7-6-11(9-14(12)18(21)22)25(23,24)17-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,17H,8H2,(H,19,20).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 384.80 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 56726550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).