(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

C14H16F3NO3S — CID 99827767

IUPAC(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](S(=O)(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H16F3NO3S/c1-9(2)18-7-6-12(13(18)19)22(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyOGNOYPYPDPGJKH-LBPRGKRZSA-N
MW335.35 g/mol
LogP2.49
Rot. Bonds3

About (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (PubChem CID 99827767) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
PubChem CID99827767
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](S(=O)(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H16F3NO3S/c1-9(2)18-7-6-12(13(18)19)22(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyOGNOYPYPDPGJKH-LBPRGKRZSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
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2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
2-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64644682
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
N-[3-(2-methylpropyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 3852850
(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66590521
(6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 67414284

Frequently Asked Questions

What is the IUPAC name of (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (CID 99827767) is (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is CC(C)N1CC[C@H](S(=O)(=O)c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The InChIKey is OGNOYPYPDPGJKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-9(2)18-7-6-12(13(18)19)22(20,21)11-5-3-4-10(8-11)14(15,16)17/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one has a molecular weight of 335.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 99827767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).