(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene

C15H19NO2S — CID 94036916

IUPAC(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene
SMILESC[C@@]12CC=CC[C@@]1(C)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO2S/c1-14-10-6-7-11-15(14,2)16(12-14)19(17,18)13-8-4-3-5-9-13/h3-9H,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyNNWXPGBOXJOHCV-LSDHHAIUSA-N
MW277.39 g/mol
LogP2.81
Rot. Bonds2

About (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene

(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene (PubChem CID 94036916) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene.

Molecular Properties

Compound Name(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene
PubChem CID94036916
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene
SMILESC[C@@]12CC=CC[C@@]1(C)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO2S/c1-14-10-6-7-11-15(14,2)16(12-14)19(17,18)13-8-4-3-5-9-13/h3-9H,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyNNWXPGBOXJOHCV-LSDHHAIUSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-amine
CID 115269150
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
1-(benzenesulfonyl)-2,2-diethyl-4-phenylpyrrolidine
CID 156698182
2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane
CID 110160688
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
CID 53406834
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
1-(benzenesulfonyl)-2,5,5-trimethylpiperidine
CID 24799740

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene?
The IUPAC name of (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene (CID 94036916) is (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene.
What is the SMILES notation for (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene?
The canonical SMILES for (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene is C[C@@]12CC=CC[C@@]1(C)N(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene?
The InChIKey is NNWXPGBOXJOHCV-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-14-10-6-7-11-15(14,2)16(12-14)19(17,18)13-8-4-3-5-9-13/h3-9H,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene?
(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene has a molecular weight of 277.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene is sourced from PubChem (CID 94036916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).