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

C21H18F3NO3S — CID 139250888

IUPAC(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@@]3(C(F)(F)F)C2c2ccccc2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3/t19?,20-/m0/s1
InChIKeyJGBBARRACMEVNI-ANYOKISRSA-N
MW421.44 g/mol
LogP4.19
Rot. Bonds3

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

(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 139250888) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID139250888
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@@]3(C(F)(F)F)C2c2ccccc2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3/t19?,20-/m0/s1
InChIKeyJGBBARRACMEVNI-ANYOKISRSA-N
XLogP4.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747525
1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747349
1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747397
1-[(3S)-2-cyclopentyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747573
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
(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)-6-ethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250889
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6737199

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one (CID 139250888) is (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@@]3(C(F)(F)F)C2c2ccccc2)cc1.
What is the InChIKey of (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is JGBBARRACMEVNI-ANYOKISRSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-14-7-9-18(10-8-14)29(27,28)25-13-16-11-17(26)12-20(16,21(22,23)24)19(25)15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3/t19?,20-/m0/s1.
What are the key properties of (3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one?
(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 421.44 g/mol, XLogP of 4.19, 3 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-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 139250888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).