(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

C9H9ClN2O7S — CID 107835207

IUPAC(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O7S/c10-6-2-1-5(12(16)17)3-8(6)20(18,19)11-4-7(13)9(14)15/h1-3,7,11,13H,4H2,(H,14,15)/t7-/m0/s1
InChIKeyZAVVUCKDRVHVTM-ZETCQYMHSA-N
MW324.70 g/mol
LogP-0.03
Rot. Bonds6

About (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 107835207) has the molecular formula C9H9ClN2O7S and a molecular weight of 324.70 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID107835207
Molecular FormulaC9H9ClN2O7S
Molecular Weight324.70 g/mol
Exact Mass323.98
IUPAC Name(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O7S/c10-6-2-1-5(12(16)17)3-8(6)20(18,19)11-4-7(13)9(14)15/h1-3,7,11,13H,4H2,(H,14,15)/t7-/m0/s1
InChIKeyZAVVUCKDRVHVTM-ZETCQYMHSA-N
XLogP-0.03
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
(2S)-3-[(2-chlorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935868
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 107835207) is (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is O=C(O)[C@@H](O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is ZAVVUCKDRVHVTM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClN2O7S/c10-6-2-1-5(12(16)17)3-8(6)20(18,19)11-4-7(13)9(14)15/h1-3,7,11,13H,4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 324.70 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).