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

C10H11ClN2O7S — CID 104936862

IUPAC3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C10H11ClN2O7S/c1-20-8(10(14)15)5-12-21(18,19)9-3-2-6(13(16)17)4-7(9)11/h2-4,8,12H,5H2,1H3,(H,14,15)
InChIKeyQZABRHRDOGPRMD-UHFFFAOYSA-N
MW338.73 g/mol
LogP0.63
Rot. Bonds7

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

3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 104936862) has the molecular formula C10H11ClN2O7S and a molecular weight of 338.73 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID104936862
Molecular FormulaC10H11ClN2O7S
Molecular Weight338.73 g/mol
Exact Mass338.00
IUPAC Name3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C10H11ClN2O7S/c1-20-8(10(14)15)5-12-21(18,19)9-3-2-6(13(16)17)4-7(9)11/h2-4,8,12H,5H2,1H3,(H,14,15)
InChIKeyQZABRHRDOGPRMD-UHFFFAOYSA-N
XLogP0.63
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 50.63
H-Bond Donors ≤ 52
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

methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (CID 104936862) is 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is QZABRHRDOGPRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O7S/c1-20-8(10(14)15)5-12-21(18,19)9-3-2-6(13(16)17)4-7(9)11/h2-4,8,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 338.73 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 104936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).