N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide

C12H20F2N4O2S — CID 167960924

IUPACN-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cn(CCC2CCCC2(F)F)nn1
InChIInChI=1S/C12H20F2N4O2S/c1-2-21(19,20)15-8-11-9-18(17-16-11)7-5-10-4-3-6-12(10,13)14/h9-10,15H,2-8H2,1H3
InChIKeyJTJWCBDBZVCHDG-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.54
Rot. Bonds7

About N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide

N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide (PubChem CID 167960924) has the molecular formula C12H20F2N4O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide
PubChem CID167960924
Molecular FormulaC12H20F2N4O2S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC NameN-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cn(CCC2CCCC2(F)F)nn1
InChIInChI=1S/C12H20F2N4O2S/c1-2-21(19,20)15-8-11-9-18(17-16-11)7-5-10-4-3-6-12(10,13)14/h9-10,15H,2-8H2,1H3
InChIKeyJTJWCBDBZVCHDG-UHFFFAOYSA-N
XLogP1.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide (CID 167960924) is N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1cn(CCC2CCCC2(F)F)nn1.
What is the InChIKey of N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide?
The InChIKey is JTJWCBDBZVCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2S/c1-2-21(19,20)15-8-11-9-18(17-16-11)7-5-10-4-3-6-12(10,13)14/h9-10,15H,2-8H2,1H3.
What are the key properties of N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide?
N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 167960924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).