[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H22F3NO3S — CID 155664874

IUPAC[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)C(C)(C)C2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-14-4-10-17(11-5-14)29(27,28)25-12-18(20(2,3)13-25)19(26)15-6-8-16(9-7-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3
InChIKeyMGTFZNMZNHJJAO-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.54
Rot. Bonds4

About [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 155664874) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID155664874
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)C(C)(C)C2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-14-4-10-17(11-5-14)29(27,28)25-12-18(20(2,3)13-25)19(26)15-6-8-16(9-7-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3
InChIKeyMGTFZNMZNHJJAO-UHFFFAOYSA-N
XLogP4.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
[1-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 2741116
[1-(2,4-Difluorophenyl)sulfonylpiperidin-4-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 2805782
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
[1-(Benzenesulfonyl)-4-(4-fluorophenyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 102053059
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(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 [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 155664874) is [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1ccc(S(=O)(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)C(C)(C)C2)cc1.
What is the InChIKey of [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MGTFZNMZNHJJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-14-4-10-17(11-5-14)29(27,28)25-12-18(20(2,3)13-25)19(26)15-6-8-16(9-7-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3.
What are the key properties of [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 425.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 155664874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).