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

C12H19F3N2O2S — CID 83059551

IUPACN-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c1-10-3-6-11(9-16,7-4-10)17-20(18,19)8-2-5-12(13,14)15/h10,17H,2-8H2,1H3
InChIKeyXMCFTAMZOJQLKH-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.72
Rot. Bonds5

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

N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059551) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059551
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O2S/c1-10-3-6-11(9-16,7-4-10)17-20(18,19)8-2-5-12(13,14)15/h10,17H,2-8H2,1H3
InChIKeyXMCFTAMZOJQLKH-UHFFFAOYSA-N
XLogP2.72
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.72
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-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83059551) is N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide is CC1CCC(C#N)(NS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is XMCFTAMZOJQLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-10-3-6-11(9-16,7-4-10)17-20(18,19)8-2-5-12(13,14)15/h10,17H,2-8H2,1H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 312.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).