N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide

C13H21F3N2O2S — CID 83048028

IUPACN-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-9H2,1H3
InChIKeyFOXSKQAQYOTYET-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.11
Rot. Bonds6

About N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83048028) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83048028
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-9H2,1H3
InChIKeyFOXSKQAQYOTYET-UHFFFAOYSA-N
XLogP3.11
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83048028) is N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide is CCC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is FOXSKQAQYOTYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-2-11-4-7-12(10-17,8-5-11)18-21(19,20)9-3-6-13(14,15)16/h11,18H,2-9H2,1H3.
What are the key properties of N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 326.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83048028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).