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

C37H38O6S2 — CID 118630168

IUPAC(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H38O6S2/c1-24-9-13-27(14-10-24)32-22-35(38)33-23-36(44(39,40)29-7-5-4-6-8-29)31(26-15-17-28(43-3)18-16-26)21-34(33)37(32)45(41,42)30-19-11-25(2)12-20-30/h4-20,31-34,36-37H,21-23H2,1-3H3/t31-,32-,33+,34-,36?,37?/m0/s1
InChIKeyAOMZFKAFGFMNJP-FWACYXBDSA-N
MW642.84 g/mol
LogP6.86
Rot. Bonds7

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

(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 118630168) has the molecular formula C37H38O6S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID118630168
Molecular FormulaC37H38O6S2
Molecular Weight642.84 g/mol
Exact Mass642.21
IUPAC Name(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H38O6S2/c1-24-9-13-27(14-10-24)32-22-35(38)33-23-36(44(39,40)29-7-5-4-6-8-29)31(26-15-17-28(43-3)18-16-26)21-34(33)37(32)45(41,42)30-19-11-25(2)12-20-30/h4-20,31-34,36-37H,21-23H2,1-3H3/t31-,32-,33+,34-,36?,37?/m0/s1
InChIKeyAOMZFKAFGFMNJP-FWACYXBDSA-N
XLogP6.86
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 161076762
4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 77466080
(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 140958121
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 101253671
4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11027773
[(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-(4-methylphenyl)methanone
CID 41354462
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 118630168) is (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is COc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is AOMZFKAFGFMNJP-FWACYXBDSA-N. The full InChI is InChI=1S/C37H38O6S2/c1-24-9-13-27(14-10-24)32-22-35(38)33-23-36(44(39,40)29-7-5-4-6-8-29)31(26-15-17-28(43-3)18-16-26)21-34(33)37(32)45(41,42)30-19-11-25(2)12-20-30/h4-20,31-34,36-37H,21-23H2,1-3H3/t31-,32-,33+,34-,36?,37?/m0/s1.
What are the key properties of (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 642.84 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 118630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).