N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide

C12H19F3N2O2S — CID 83059697

IUPACN-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESN#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-5-9-20(18,19)17-11(10-16)6-3-1-2-4-7-11/h17H,1-9H2
InChIKeyKDCRSURJEPKMAY-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.86
Rot. Bonds5

About N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83059697) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83059697
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESN#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)8-5-9-20(18,19)17-11(10-16)6-3-1-2-4-7-11/h17H,1-9H2
InChIKeyKDCRSURJEPKMAY-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83059697) is N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide is N#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1.
What is the InChIKey of N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is KDCRSURJEPKMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)8-5-9-20(18,19)17-11(10-16)6-3-1-2-4-7-11/h17H,1-9H2.
What are the key properties of N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 312.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83059697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).