(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one

C26H29NO3S — CID 11582911

IUPAC(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one
SMILESC/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)C\C2=C(/C)C(=O)CC(C)(c2ccccc2)C1
InChIInChI=1S/C26H29NO3S/c1-18-10-12-22(13-11-18)31(29,30)27-16-23-19(2)14-26(4,21-8-6-5-7-9-21)15-25(28)20(3)24(23)17-27/h5-13H,14-17H2,1-4H3/b23-19-,24-20-
InChIKeySIQRPUYXWCFGKQ-SRPFLQSCSA-N
MW435.59 g/mol
LogP4.95
Rot. Bonds3

About (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one

(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one (PubChem CID 11582911) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one.

Molecular Properties

Compound Name(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one
PubChem CID11582911
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one
SMILESC/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)C\C2=C(/C)C(=O)CC(C)(c2ccccc2)C1
InChIInChI=1S/C26H29NO3S/c1-18-10-12-22(13-11-18)31(29,30)27-16-23-19(2)14-26(4,21-8-6-5-7-9-21)15-25(28)20(3)24(23)17-27/h5-13H,14-17H2,1-4H3/b23-19-,24-20-
InChIKeySIQRPUYXWCFGKQ-SRPFLQSCSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
CID 25671840
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269

Frequently Asked Questions

What is the IUPAC name of (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one?
The IUPAC name of (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one (CID 11582911) is (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one.
What is the SMILES notation for (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one?
The canonical SMILES for (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one is C/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)C\C2=C(/C)C(=O)CC(C)(c2ccccc2)C1.
What is the InChIKey of (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one?
The InChIKey is SIQRPUYXWCFGKQ-SRPFLQSCSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-18-10-12-22(13-11-18)31(29,30)27-16-23-19(2)14-26(4,21-8-6-5-7-9-21)15-25(28)20(3)24(23)17-27/h5-13H,14-17H2,1-4H3/b23-19-,24-20-.
What are the key properties of (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one?
(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one has a molecular weight of 435.59 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one is sourced from PubChem (CID 11582911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).