(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one

C23H25NO3S — CID 23629180

IUPAC(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C(c4ccccc4)=C\[C@@H]3C2)cc1
InChIInChI=1S/C23H25NO3S/c1-17-7-11-23(12-8-17)28(26,27)24-15-20-13-19(18-5-3-2-4-6-18)9-10-22(25)14-21(20)16-24/h2-8,11-13,20-21H,9-10,14-16H2,1H3/b19-13+/t20-,21+/m1/s1
InChIKeyJOWNLORMGZICBY-DZQQXJBLSA-N
MW395.52 g/mol
LogP4.07
Rot. Bonds3

About (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one

(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one (PubChem CID 23629180) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one.

Molecular Properties

Compound Name(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
PubChem CID23629180
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C(c4ccccc4)=C\[C@@H]3C2)cc1
InChIInChI=1S/C23H25NO3S/c1-17-7-11-23(12-8-17)28(26,27)24-15-20-13-19(18-5-3-2-4-6-18)9-10-22(25)14-21(20)16-24/h2-8,11-13,20-21H,9-10,14-16H2,1H3/b19-13+/t20-,21+/m1/s1
InChIKeyJOWNLORMGZICBY-DZQQXJBLSA-N
XLogP4.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one 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

4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
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
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
N,N-dimethyl-4-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzenesulfonamide
CID 142727599
N-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-N-methyl-5-phenylpentanamide
CID 142727622
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 134154388
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892

Frequently Asked Questions

What is the IUPAC name of (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one?
The IUPAC name of (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one (CID 23629180) is (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one.
What is the SMILES notation for (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one?
The canonical SMILES for (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C(c4ccccc4)=C\[C@@H]3C2)cc1.
What is the InChIKey of (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one?
The InChIKey is JOWNLORMGZICBY-DZQQXJBLSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-17-7-11-23(12-8-17)28(26,27)24-15-20-13-19(18-5-3-2-4-6-18)9-10-22(25)14-21(20)16-24/h2-8,11-13,20-21H,9-10,14-16H2,1H3/b19-13+/t20-,21+/m1/s1.
What are the key properties of (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one?
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one has a molecular weight of 395.52 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one is sourced from PubChem (CID 23629180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).