(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one

C20H19NO3S — CID 10959136

IUPAC(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)[C@@H]3CC(=O)C=C32)cc1
InChIInChI=1S/C20H19NO3S/c1-14-7-9-17(10-8-14)25(23,24)21-13-19(15-5-3-2-4-6-15)18-11-16(22)12-20(18)21/h2-10,12,18-19H,11,13H2,1H3/t18-,19-/m0/s1
InChIKeyOYKPNSQFTQKOFR-OALUTQOASA-N
MW353.44 g/mol
LogP3.26
Rot. Bonds3

About (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one

(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one (PubChem CID 10959136) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one.

Molecular Properties

Compound Name(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one
PubChem CID10959136
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)[C@@H]3CC(=O)C=C32)cc1
InChIInChI=1S/C20H19NO3S/c1-14-7-9-17(10-8-14)25(23,24)21-13-19(15-5-3-2-4-6-15)18-11-16(22)12-20(18)21/h2-10,12,18-19H,11,13H2,1H3/t18-,19-/m0/s1
InChIKeyOYKPNSQFTQKOFR-OALUTQOASA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250888
(3aS)-6-ethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250889
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one?
The IUPAC name of (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one (CID 10959136) is (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one.
What is the SMILES notation for (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one?
The canonical SMILES for (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)[C@@H]3CC(=O)C=C32)cc1.
What is the InChIKey of (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one?
The InChIKey is OYKPNSQFTQKOFR-OALUTQOASA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14-7-9-17(10-8-14)25(23,24)21-13-19(15-5-3-2-4-6-15)18-11-16(22)12-20(18)21/h2-10,12,18-19H,11,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one?
(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one has a molecular weight of 353.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one is sourced from PubChem (CID 10959136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).