4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C36H35FO6S2 — CID 77466081

IUPAC4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)44(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(45(41,42)26-8-4-3-5-9-26)29(21-34(30)38)24-14-16-25(43-2)17-15-24/h3-19,29-32,35-36H,20-22H2,1-2H3
InChIKeyCSTLBDWJRJAILS-UHFFFAOYSA-N
MW646.80 g/mol
LogP6.69
Rot. Bonds7

About 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 77466081) has the molecular formula C36H35FO6S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID77466081
Molecular FormulaC36H35FO6S2
Molecular Weight646.80 g/mol
Exact Mass646.19
IUPAC Name4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)44(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(45(41,42)26-8-4-3-5-9-26)29(21-34(30)38)24-14-16-25(43-2)17-15-24/h3-19,29-32,35-36H,20-22H2,1-2H3
InChIKeyCSTLBDWJRJAILS-UHFFFAOYSA-N
XLogP6.69
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

1,5-Bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 71570037
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
CID 134962252
(6aR,7S)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
CID 58950096
(6aR,7S,10aS)-7-[2-(benzenesulfonyl)ethyl]-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
CID 67005827
(4aS,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352168
(4aS,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 68352228
(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 89910201
(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 118630165
[[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760371
[[4-[4-(4-Methoxyphenyl)benzoyl]phenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331760
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-methoxyphenyl)pentan-2-one
CID 142707158
(4aS,8aR)-7-(benzenesulfinyl)-3-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 144433028

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 77466081) is 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is COc1ccc(C2CC(=O)C3CC(S(=O)(=O)c4ccc(C)cc4)C(c4ccccc4F)CC3C2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is CSTLBDWJRJAILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO6S2/c1-23-12-18-27(19-13-23)44(39,40)35-22-30-32(20-31(35)28-10-6-7-11-33(28)37)36(45(41,42)26-8-4-3-5-9-26)29(21-34(30)38)24-14-16-25(43-2)17-15-24/h3-19,29-32,35-36H,20-22H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 646.80 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-(2-fluorophenyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 77466081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).