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

C21H23NO4S — CID 132521844

IUPAC(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
SMILESCOc1ccc([C@@]23C=CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]2C3)c(OC)c1
InChIInChI=1S/C21H23NO4S/c1-15-4-7-18(8-5-15)27(23,24)22-11-10-21(13-16(21)14-22)19-9-6-17(25-2)12-20(19)26-3/h4-12,16H,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyYJCBHVGMEZAGDC-HRAATJIYSA-N
MW385.49 g/mol
LogP3.49
Rot. Bonds5

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

(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene (PubChem CID 132521844) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
PubChem CID132521844
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
SMILESCOc1ccc([C@@]23C=CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]2C3)c(OC)c1
InChIInChI=1S/C21H23NO4S/c1-15-4-7-18(8-5-15)27(23,24)22-11-10-21(13-16(21)14-22)19-9-6-17(25-2)12-20(19)26-3/h4-12,16H,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyYJCBHVGMEZAGDC-HRAATJIYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 139255934
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
(1R,2S,6S)-6-(2,6-dimethoxyphenyl)-2-ethenyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
CID 134954564
(3R)-5-methoxy-1'-(4-methylphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103783
2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2858670
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
N-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2957869
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
8-methoxy-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-4-ol
CID 10712674

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene (CID 132521844) is (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene is COc1ccc([C@@]23C=CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]2C3)c(OC)c1.
What is the InChIKey of (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
The InChIKey is YJCBHVGMEZAGDC-HRAATJIYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-4-7-18(8-5-15)27(23,24)22-11-10-21(13-16(21)14-22)19-9-6-17(25-2)12-20(19)26-3/h4-12,16H,13-14H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene?
(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene has a molecular weight of 385.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 132521844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).