3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C18H28F2N2O2S — CID 56894307

IUPAC3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H28F2N2O2S/c1-21(2)25(23,24)13-5-12-22-11-4-6-15(14-22)9-10-16-17(19)7-3-8-18(16)20/h3,7-8,15H,4-6,9-14H2,1-2H3
InChIKeyHLTDTTBDXWKNED-UHFFFAOYSA-N
MW374.50 g/mol
LogP2.89
Rot. Bonds8

About 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 56894307) has the molecular formula C18H28F2N2O2S and a molecular weight of 374.50 g/mol. Its IUPAC name is 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID56894307
Molecular FormulaC18H28F2N2O2S
Molecular Weight374.50 g/mol
Exact Mass374.18
IUPAC Name3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H28F2N2O2S/c1-21(2)25(23,24)13-5-12-22-11-4-6-15(14-22)9-10-16-17(19)7-3-8-18(16)20/h3,7-8,15H,4-6,9-14H2,1-2H3
InChIKeyHLTDTTBDXWKNED-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 26411785
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 95713505
2-[2-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethyl]pyridine
CID 95707838
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
(3R)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708374
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708373
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
(3S)-3-[2-(2-fluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 26393154
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 95556773

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 56894307) is 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is HLTDTTBDXWKNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O2S/c1-21(2)25(23,24)13-5-12-22-11-4-6-15(14-22)9-10-16-17(19)7-3-8-18(16)20/h3,7-8,15H,4-6,9-14H2,1-2H3.
What are the key properties of 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 374.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 56894307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).