N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide

C13H24N2O3S — CID 63289862

IUPACN-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-18-10-7-11-19(16,17)15-13(12-14)8-5-3-2-4-6-9-13/h15H,2-11H2,1H3
InChIKeyMKGNQNHBZWSHRG-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.95
Rot. Bonds6

About N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide

N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide (PubChem CID 63289862) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide
PubChem CID63289862
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC NameN-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-18-10-7-11-19(16,17)15-13(12-14)8-5-3-2-4-6-9-13/h15H,2-11H2,1H3
InChIKeyMKGNQNHBZWSHRG-UHFFFAOYSA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide (CID 63289862) is N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NC1(C#N)CCCCCCC1.
What is the InChIKey of N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide?
The InChIKey is MKGNQNHBZWSHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-18-10-7-11-19(16,17)15-13(12-14)8-5-3-2-4-6-9-13/h15H,2-11H2,1H3.
What are the key properties of N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide?
N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide has a molecular weight of 288.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclooctyl)-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63289862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).