[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate

C12H16N2O7S — CID 102137514

IUPAC[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
SMILESCC(=O)O[C@H](CCO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O7S/c1-9(16)21-10(6-7-15)8-13-22(19,20)12-5-3-2-4-11(12)14(17)18/h2-5,10,13,15H,6-8H2,1H3/t10-/m1/s1
InChIKeyHRWFEKUVGYUCIW-SNVBAGLBSA-N
MW332.33 g/mol
LogP0.19
Rot. Bonds8

About [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate

[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate (PubChem CID 102137514) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
PubChem CID102137514
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
SMILESCC(=O)O[C@H](CCO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O7S/c1-9(16)21-10(6-7-15)8-13-22(19,20)12-5-3-2-4-11(12)14(17)18/h2-5,10,13,15H,6-8H2,1H3/t10-/m1/s1
InChIKeyHRWFEKUVGYUCIW-SNVBAGLBSA-N
XLogP0.19
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate (CID 102137514) is [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate is CC(=O)O[C@H](CCO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate?
The InChIKey is HRWFEKUVGYUCIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-9(16)21-10(6-7-15)8-13-22(19,20)12-5-3-2-4-11(12)14(17)18/h2-5,10,13,15H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate?
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate has a molecular weight of 332.33 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate is sourced from PubChem (CID 102137514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).