4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide

C12H16N4O5S — CID 58607060

IUPAC4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H16N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-12,16-17H,1-4H2/t11-,12-/m1/s1
InChIKeyAETSXEIJCRYYIZ-VXGBXAGGSA-N
MW328.35 g/mol
LogP1.42
Rot. Bonds5

About 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide

4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide (PubChem CID 58607060) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide
PubChem CID58607060
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H16N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-12,16-17H,1-4H2/t11-,12-/m1/s1
InChIKeyAETSXEIJCRYYIZ-VXGBXAGGSA-N
XLogP1.42
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide
CID 90965137
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
1-azido-2-hydroperoxycyclododecane
CID 176903012
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
[(1R,2R)-2-azidocyclohexyl] carbonochloridate
CID 91623762
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 160550778
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide (CID 58607060) is 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide is [N-]=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide?
The InChIKey is AETSXEIJCRYYIZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-12,16-17H,1-4H2/t11-,12-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide?
4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide has a molecular weight of 328.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 58607060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).