(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

C22H21NO3S — CID 139254487

IUPAC(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESC=C[C@@H]1[C@H]2CC(=O)C(c3ccccc3)=C2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3S/c1-3-20-18-13-21(24)22(16-7-5-4-6-8-16)19(18)14-23(20)27(25,26)17-11-9-15(2)10-12-17/h3-12,18,20H,1,13-14H2,2H3/t18-,20+/m0/s1
InChIKeyJVFGKJZFFNYGCQ-AZUAARDMSA-N
MW379.48 g/mol
LogP3.60
Rot. Bonds4

About (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 139254487) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID139254487
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESC=C[C@@H]1[C@H]2CC(=O)C(c3ccccc3)=C2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NO3S/c1-3-20-18-13-21(24)22(16-7-5-4-6-8-16)19(18)14-23(20)27(25,26)17-11-9-15(2)10-12-17/h3-12,18,20H,1,13-14H2,2H3/t18-,20+/m0/s1
InChIKeyJVFGKJZFFNYGCQ-AZUAARDMSA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
1-[4-[2-(Pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47081077
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CID 134154388
(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
3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
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(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (CID 139254487) is (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is C=C[C@@H]1[C@H]2CC(=O)C(c3ccccc3)=C2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is JVFGKJZFFNYGCQ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-20-18-13-21(24)22(16-7-5-4-6-8-16)19(18)14-23(20)27(25,26)17-11-9-15(2)10-12-17/h3-12,18,20H,1,13-14H2,2H3/t18-,20+/m0/s1.
What are the key properties of (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
(3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 379.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-ethenyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 139254487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).