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

C13H21F3N2O2S — CID 83048029

IUPACN-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESN#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-10H2
InChIKeyBDBBPIHQWINNNL-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.25
Rot. Bonds5

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

N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83048029) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83048029
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESN#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-10H2
InChIKeyBDBBPIHQWINNNL-UHFFFAOYSA-N
XLogP3.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83048029) is N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide is N#CC1(NS(=O)(=O)CCCC(F)(F)F)CCCCCCC1.
What is the InChIKey of N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is BDBBPIHQWINNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c14-13(15,16)9-6-10-21(19,20)18-12(11-17)7-4-2-1-3-5-8-12/h18H,1-10H2.
What are the key properties of N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 326.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclooctyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).