(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine

C11H13N3O4S — CID 99779560

IUPAC(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]12
InChIInChI=1S/C11H13N3O4S/c12-11-9-5-13(6-10(9)11)19(17,18)8-3-1-7(2-4-8)14(15)16/h1-4,9-11H,5-6,12H2/t9-,10+,11?
InChIKeyVKVGZJQAEPTXEQ-ZACCUICWSA-N
MW283.31 g/mol
LogP0.17
Rot. Bonds3

About (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine

(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 99779560) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID99779560
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]12
InChIInChI=1S/C11H13N3O4S/c12-11-9-5-13(6-10(9)11)19(17,18)8-3-1-7(2-4-8)14(15)16/h1-4,9-11H,5-6,12H2/t9-,10+,11?
InChIKeyVKVGZJQAEPTXEQ-ZACCUICWSA-N
XLogP0.17
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
3-naphthalen-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 141154020
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
CID 162367513
4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
CID 67085165

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine (CID 99779560) is (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine is NC1[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is VKVGZJQAEPTXEQ-ZACCUICWSA-N. The full InChI is InChI=1S/C11H13N3O4S/c12-11-9-5-13(6-10(9)11)19(17,18)8-3-1-7(2-4-8)14(15)16/h1-4,9-11H,5-6,12H2/t9-,10+,11?.
What are the key properties of (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine?
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 283.31 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 99779560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).