2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one

C16H18F3NO3S — CID 136531002

IUPAC2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1S(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18F3NO3S/c17-12-8-10(9-13(18)16(12)19)24(22,23)20-7-3-5-14(20)11-4-1-2-6-15(11)21/h8-9,11,14H,1-7H2
InChIKeyPMIOSMLWTJCDMF-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.02
Rot. Bonds3

About 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one

2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 136531002) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
PubChem CID136531002
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1S(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H18F3NO3S/c17-12-8-10(9-13(18)16(12)19)24(22,23)20-7-3-5-14(20)11-4-1-2-6-15(11)21/h8-9,11,14H,1-7H2
InChIKeyPMIOSMLWTJCDMF-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(benzenesulfonyl)piperidin-2-yl]cyclopentan-1-one
CID 79535712
2-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 79539689
2-(2-oxocyclohexyl)pyrrolidine-1-sulfonamide
CID 104626564
1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 555825
(4aS,8aS)-1-(benzenesulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 6923245
methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate
CID 97349315
N-cyclohexyl-N-methyl-2-(2-oxocyclohexyl)pyrrolidine-1-sulfonamide
CID 127864106
2-(1-ethylsulfonylpyrrolidin-2-yl)cyclohexan-1-one
CID 79546272
2-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 79539732
(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 97319363
2-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)cyclohexan-1-one
CID 79539733
2-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 103414732

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one (CID 136531002) is 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1S(=O)(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is PMIOSMLWTJCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c17-12-8-10(9-13(18)16(12)19)24(22,23)20-7-3-5-14(20)11-4-1-2-6-15(11)21/h8-9,11,14H,1-7H2.
What are the key properties of 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 361.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 136531002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).