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

C20H21NO3S — CID 154710349

IUPAC(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-7-9-19(10-8-15)25(23,24)21-13-17-11-18(22)12-20(17,14-21)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyQTROJWXWSSONST-XLIONFOSSA-N
MW355.46 g/mol
LogP2.92
Rot. Bonds3

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

(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 154710349) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID154710349
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15-7-9-19(10-8-15)25(23,24)21-13-17-11-18(22)12-20(17,14-21)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-,20+/m1/s1
InChIKeyQTROJWXWSSONST-XLIONFOSSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1-(4-Fluorophenyl)-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627751
(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
CID 139250876
(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
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
(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
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (CID 154710349) is (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]3(c3ccccc3)C2)cc1.
What is the InChIKey of (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is QTROJWXWSSONST-XLIONFOSSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-7-9-19(10-8-15)25(23,24)21-13-17-11-18(22)12-20(17,14-21)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 355.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 154710349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).