[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine

C13H17N3O4S — CID 162367513

IUPAC[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
SMILESNC[C@@]12CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1C2
InChIInChI=1S/C13H17N3O4S/c14-9-13-5-6-15(8-10(13)7-13)21(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9,14H2/t10-,13-/m0/s1
InChIKeyDAGHADZKARDXHR-GWCFXTLKSA-N
MW311.36 g/mol
LogP0.95
Rot. Bonds4

About [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine

[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine (PubChem CID 162367513) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine.

Molecular Properties

Compound Name[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
PubChem CID162367513
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
SMILESNC[C@@]12CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1C2
InChIInChI=1S/C13H17N3O4S/c14-9-13-5-6-15(8-10(13)7-13)21(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9,14H2/t10-,13-/m0/s1
InChIKeyDAGHADZKARDXHR-GWCFXTLKSA-N
XLogP0.95
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.95
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

(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 146745624
4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165494337

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine?
The IUPAC name of [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine (CID 162367513) is [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine.
What is the SMILES notation for [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine?
The canonical SMILES for [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine is NC[C@@]12CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1C2.
What is the InChIKey of [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine?
The InChIKey is DAGHADZKARDXHR-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-9-13-5-6-15(8-10(13)7-13)21(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9,14H2/t10-,13-/m0/s1.
What are the key properties of [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine?
[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine has a molecular weight of 311.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine is sourced from PubChem (CID 162367513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).