1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine

C12H14F3NO2S — CID 131848112

IUPAC1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-2-4-11(5-3-9)19(17,18)16-7-6-10(8-16)12(13,14)15/h2-5,10H,6-8H2,1H3
InChIKeyHQUGIQYNFVJMLY-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine

1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine (PubChem CID 131848112) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
PubChem CID131848112
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-2-4-11(5-3-9)19(17,18)16-7-6-10(8-16)12(13,14)15/h2-5,10H,6-8H2,1H3
InChIKeyHQUGIQYNFVJMLY-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 69539
6-[(4-Methylphenyl)sulfonyl]-6-azabicyclo[3.2.1]octane
CID 613677
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
3,3'-(P-Tosylimino)dipropionitrile
CID 229494
50487-72-4
CID 351447
Ditolamide
CID 208847
N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 2738507
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
CID 710702
1-(Biphenyl-4-ylsulfonyl)pyrrolidine
CID 894353

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine (CID 131848112) is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine?
The InChIKey is HQUGIQYNFVJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-9-2-4-11(5-3-9)19(17,18)16-7-6-10(8-16)12(13,14)15/h2-5,10H,6-8H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine?
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine has a molecular weight of 293.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 131848112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).