(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one

C18H20F3NO3S — CID 139250890

IUPAC(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCCCC1N(S(=O)(=O)c2ccc(C)cc2)CC2=CC(=O)C[C@]21C(F)(F)F
InChIInChI=1S/C18H20F3NO3S/c1-3-4-16-17(18(19,20)21)10-14(23)9-13(17)11-22(16)26(24,25)15-7-5-12(2)6-8-15/h5-9,16H,3-4,10-11H2,1-2H3/t16?,17-/m0/s1
InChIKeyFYPWKAGSBHBACZ-DJNXLDHESA-N
MW387.42 g/mol
LogP3.62
Rot. Bonds4

About (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one

(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 139250890) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID139250890
Molecular FormulaC18H20F3NO3S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCCCC1N(S(=O)(=O)c2ccc(C)cc2)CC2=CC(=O)C[C@]21C(F)(F)F
InChIInChI=1S/C18H20F3NO3S/c1-3-4-16-17(18(19,20)21)10-14(23)9-13(17)11-22(16)26(24,25)15-7-5-12(2)6-8-15/h5-9,16H,3-4,10-11H2,1-2H3/t16?,17-/m0/s1
InChIKeyFYPWKAGSBHBACZ-DJNXLDHESA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-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

(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
[(3S)-6-(acetyloxymethyl)-2-(4-methylphenyl)sulfonyl-4-oxo-3-propyl-1,3,5,7-tetrahydro-2,5-benzodiazonin-6-yl]methyl acetate
CID 67771787
3-(benzenesulfonyl)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-propyl-2,5-dihydropyrrole
CID 134854387
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
CID 102081459
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (CID 139250890) is (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is CCCC1N(S(=O)(=O)c2ccc(C)cc2)CC2=CC(=O)C[C@]21C(F)(F)F.
What is the InChIKey of (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is FYPWKAGSBHBACZ-DJNXLDHESA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-3-4-16-17(18(19,20)21)10-14(23)9-13(17)11-22(16)26(24,25)15-7-5-12(2)6-8-15/h5-9,16H,3-4,10-11H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 387.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 139250890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).