1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine

C13H17F2NO2S — CID 139027359

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H17F2NO2S/c1-10-3-4-11(2)12(9-10)19(17,18)16-7-5-13(14,15)6-8-16/h3-4,9H,5-8H2,1-2H3
InChIKeyKEBGTVBNCNPHKW-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.72
Rot. Bonds2

About 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine

1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine (PubChem CID 139027359) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
PubChem CID139027359
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H17F2NO2S/c1-10-3-4-11(2)12(9-10)19(17,18)16-7-5-13(14,15)6-8-16/h3-4,9H,5-8H2,1-2H3
InChIKeyKEBGTVBNCNPHKW-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 138986657
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine (CID 139027359) is 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine is Cc1ccc(C)c(S(=O)(=O)N2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine?
The InChIKey is KEBGTVBNCNPHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-10-3-4-11(2)12(9-10)19(17,18)16-7-5-13(14,15)6-8-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine?
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine has a molecular weight of 289.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine is sourced from PubChem (CID 139027359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).