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

C12H20F2N4O2S — CID 138051972

IUPAC2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCc1cn(CC2CCCC2(F)F)nn1
InChIInChI=1S/C12H20F2N4O2S/c1-17(2)21(19,20)7-5-11-9-18(16-15-11)8-10-4-3-6-12(10,13)14/h9-10H,3-8H2,1-2H3
InChIKeyVKGUHXFAATURGG-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.15
Rot. Bonds6

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

2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide (PubChem CID 138051972) has the molecular formula C12H20F2N4O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide
PubChem CID138051972
Molecular FormulaC12H20F2N4O2S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC Name2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCc1cn(CC2CCCC2(F)F)nn1
InChIInChI=1S/C12H20F2N4O2S/c1-17(2)21(19,20)7-5-11-9-18(16-15-11)8-10-4-3-6-12(10,13)14/h9-10H,3-8H2,1-2H3
InChIKeyVKGUHXFAATURGG-UHFFFAOYSA-N
XLogP1.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide (CID 138051972) is 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCc1cn(CC2CCCC2(F)F)nn1.
What is the InChIKey of 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide?
The InChIKey is VKGUHXFAATURGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2S/c1-17(2)21(19,20)7-5-11-9-18(16-15-11)8-10-4-3-6-12(10,13)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide?
2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 138051972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).