[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate

C14H17ClN2O7S — CID 101133297

IUPAC[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(Cl)O[C@H]1C
InChIInChI=1S/C14H17ClN2O7S/c1-8-14(24-9(2)18)12(7-13(15)23-8)16-25(21,22)11-5-3-10(4-6-11)17(19)20/h3-6,8,12-14,16H,7H2,1-2H3/t8-,12-,13?,14+/m0/s1
InChIKeyJYUSBXFXVCNGMS-VKLIXBJESA-N
MW392.82 g/mol
LogP1.55
Rot. Bonds5

About [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate

[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate (PubChem CID 101133297) has the molecular formula C14H17ClN2O7S and a molecular weight of 392.82 g/mol. Its IUPAC name is [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate
PubChem CID101133297
Molecular FormulaC14H17ClN2O7S
Molecular Weight392.82 g/mol
Exact Mass392.04
IUPAC Name[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(Cl)O[C@H]1C
InChIInChI=1S/C14H17ClN2O7S/c1-8-14(24-9(2)18)12(7-13(15)23-8)16-25(21,22)11-5-3-10(4-6-11)17(19)20/h3-6,8,12-14,16H,7H2,1-2H3/t8-,12-,13?,14+/m0/s1
InChIKeyJYUSBXFXVCNGMS-VKLIXBJESA-N
XLogP1.55
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 70477955
[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
CID 124856433
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate
CID 132518473

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate (CID 101133297) is [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(Cl)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate?
The InChIKey is JYUSBXFXVCNGMS-VKLIXBJESA-N. The full InChI is InChI=1S/C14H17ClN2O7S/c1-8-14(24-9(2)18)12(7-13(15)23-8)16-25(21,22)11-5-3-10(4-6-11)17(19)20/h3-6,8,12-14,16H,7H2,1-2H3/t8-,12-,13?,14+/m0/s1.
What are the key properties of [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate?
[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate has a molecular weight of 392.82 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 101133297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).