(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene

C23H25NO4S — CID 134954564

IUPAC(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
SMILESC=C[C@H]1[C@@H]2C[C@]2(c2c(OC)cccc2OC)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-5-19-18-15-23(18,22-20(27-3)7-6-8-21(22)28-4)13-14-24(19)29(25,26)17-11-9-16(2)10-12-17/h5-14,18-19H,1,15H2,2-4H3/t18-,19-,23+/m0/s1
InChIKeyWLDWRWHBYNFWMQ-SFYKDHMMSA-N
MW411.52 g/mol
LogP4.04
Rot. Bonds6

About (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene

(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene (PubChem CID 134954564) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
PubChem CID134954564
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
SMILESC=C[C@H]1[C@@H]2C[C@]2(c2c(OC)cccc2OC)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-5-19-18-15-23(18,22-20(27-3)7-6-8-21(22)28-4)13-14-24(19)29(25,26)17-11-9-16(2)10-12-17/h5-14,18-19H,1,15H2,2-4H3/t18-,19-,23+/m0/s1
InChIKeyWLDWRWHBYNFWMQ-SFYKDHMMSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene 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

2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
CID 132521844
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
CID 135005752
(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
CID 102332795
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene (CID 134954564) is (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene is C=C[C@H]1[C@@H]2C[C@]2(c2c(OC)cccc2OC)C=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The InChIKey is WLDWRWHBYNFWMQ-SFYKDHMMSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-5-19-18-15-23(18,22-20(27-3)7-6-8-21(22)28-4)13-14-24(19)29(25,26)17-11-9-16(2)10-12-17/h5-14,18-19H,1,15H2,2-4H3/t18-,19-,23+/m0/s1.
What are the key properties of (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene has a molecular weight of 411.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 134954564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).