N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide

C12H17N4O5S+ — CID 90965137

IUPACN-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide
SMILESN=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H17N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-13,16-17H,1-4H2/q+1/t11-,12-/m1/s1
InChIKeyZZYZPNVHVZBAKC-VXGBXAGGSA-N
MW329.36 g/mol
LogP0.66
Rot. Bonds5

About N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide

N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide (PubChem CID 90965137) has the molecular formula C12H17N4O5S+ and a molecular weight of 329.36 g/mol. Its IUPAC name is N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide
PubChem CID90965137
Molecular FormulaC12H17N4O5S+
Molecular Weight329.36 g/mol
Exact Mass329.09
IUPAC NameN-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide
SMILESN=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H17N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-13,16-17H,1-4H2/q+1/t11-,12-/m1/s1
InChIKeyZZYZPNVHVZBAKC-VXGBXAGGSA-N
XLogP0.66
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide
CID 58607060
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
[(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
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide?
The IUPAC name of N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide (CID 90965137) is N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide is N=[N+]=N[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide?
The InChIKey is ZZYZPNVHVZBAKC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17N4O5S/c13-15-14-11-3-1-2-4-12(11)21-22(19,20)10-7-5-9(6-8-10)16(17)18/h5-8,11-13,16-17H,1-4H2/q+1/t11-,12-/m1/s1.
What are the key properties of N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide?
N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide has a molecular weight of 329.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide is sourced from PubChem (CID 90965137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).