(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane

C20H23NO2S2 — CID 11291763

IUPAC(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C(c1cccs1)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1[C@H]2CC
InChIInChI=1S/C20H23NO2S2/c1-4-17-18-12-21(25(22,23)16-9-7-14(2)8-10-16)13-20(17,18)15(3)19-6-5-11-24-19/h5-11,17-18H,3-4,12-13H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyAOBJPJHQXIVWRZ-QWFCFKBJSA-N
MW373.54 g/mol
LogP4.42
Rot. Bonds5

About (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane

(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 11291763) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID11291763
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC Name(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C(c1cccs1)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1[C@H]2CC
InChIInChI=1S/C20H23NO2S2/c1-4-17-18-12-21(25(22,23)16-9-7-14(2)8-10-16)13-20(17,18)15(3)19-6-5-11-24-19/h5-11,17-18H,3-4,12-13H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyAOBJPJHQXIVWRZ-QWFCFKBJSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18571835
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17420704
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
1-(4-methylphenyl)sulfonyl-2-(2-methyl-1-thiophen-2-ylprop-1-enyl)pyrrolidine
CID 10882956
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane (CID 11291763) is (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane is C=C(c1cccs1)[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1[C@H]2CC.
What is the InChIKey of (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is AOBJPJHQXIVWRZ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-4-17-18-12-21(25(22,23)16-9-7-14(2)8-10-16)13-20(17,18)15(3)19-6-5-11-24-19/h5-11,17-18H,3-4,12-13H2,1-2H3/t17-,18-,20-/m1/s1.
What are the key properties of (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 373.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-6-ethyl-3-(4-methylphenyl)sulfonyl-1-(1-thiophen-2-ylethenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11291763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).