(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one

C14H17NO3S — CID 164674627

IUPAC(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-5-12(6-3-10)19(17,18)15-8-11-4-7-14(16)13(11)9-15/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyLJCHMHRBTNZGSE-WCQYABFASA-N
MW279.36 g/mol
LogP1.59
Rot. Bonds2

About (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one

(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one (PubChem CID 164674627) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
PubChem CID164674627
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-5-12(6-3-10)19(17,18)15-8-11-4-7-14(16)13(11)9-15/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyLJCHMHRBTNZGSE-WCQYABFASA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one with MolForge

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
(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
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
2-Tosyl-2,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5(1H)-one
CID 9838502
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038
(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one (CID 164674627) is (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CCC(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The InChIKey is LJCHMHRBTNZGSE-WCQYABFASA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-2-5-12(6-3-10)19(17,18)15-8-11-4-7-14(16)13(11)9-15/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one has a molecular weight of 279.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one is sourced from PubChem (CID 164674627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).