(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane

C14H26N2O2S — CID 91491904

IUPAC(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane
SMILESCC1CCC(C)N1CCCS(=O)(=O)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C14H26N2O2S/c1-11-4-5-12(2)16(11)6-3-7-19(17,18)15-9-13-8-14(13)10-15/h11-14H,3-10H2,1-2H3/t11?,12?,13-,14+
InChIKeyZIGUNOCDTMPKEH-LLZFXZEUSA-N
MW286.44 g/mol
LogP1.53
Rot. Bonds5

About (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 91491904) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane
PubChem CID91491904
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane
SMILESCC1CCC(C)N1CCCS(=O)(=O)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C14H26N2O2S/c1-11-4-5-12(2)16(11)6-3-7-19(17,18)15-9-13-8-14(13)10-15/h11-14H,3-10H2,1-2H3/t11?,12?,13-,14+
InChIKeyZIGUNOCDTMPKEH-LLZFXZEUSA-N
XLogP1.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-N,N-dimethylpropan-1-amine
CID 90939359
7-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]ethyl]-7-azabicyclo[2.2.1]heptane
CID 91306565
(1R,5S)-3-(3-pyrrolidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
CID 91317373
7-(3-Piperidin-1-ylsulfonylpropyl)-7-azabicyclo[2.2.1]heptane
CID 91341395
(1S,5R)-3-(2-pyrrolidin-1-ylethylsulfonyl)-3-azabicyclo[3.1.0]hexane
CID 91373663
7-(2-Piperidin-1-ylsulfonylethyl)-7-azabicyclo[2.2.1]heptane
CID 91378593
7-[3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]propyl]-7-azabicyclo[2.2.1]heptane
CID 91468266
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-N,N-dimethylethanamine
CID 91591648
4-Methyl-1-(1-propan-2-ylpyrrolidin-3-yl)sulfonylpiperidine
CID 134473399
2,4-Dimethyl-1-(1-propan-2-ylpyrrolidin-3-yl)sulfonylpiperidine
CID 134473400
N-[3-[[(3S)-pyrrolidin-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanesulfonamide
CID 166150551
N-[3-[[(3R)-pyrrolidin-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanesulfonamide;hydrochloride
CID 166150996

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane (CID 91491904) is (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane is CC1CCC(C)N1CCCS(=O)(=O)N1C[C@H]2C[C@H]2C1.
What is the InChIKey of (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZIGUNOCDTMPKEH-LLZFXZEUSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-11-4-5-12(2)16(11)6-3-7-19(17,18)15-9-13-8-14(13)10-15/h11-14H,3-10H2,1-2H3/t11?,12?,13-,14+.
What are the key properties of (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 286.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-(2,5-dimethylpyrrolidin-1-yl)propylsulfonyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 91491904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).