N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide

C13H24N2O2S — CID 55259191

IUPACN-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C13H24N2O2S/c1-12(2)7-10-18(16,17)15-13(11-14)8-5-3-4-6-9-13/h12,15H,3-10H2,1-2H3
InChIKeyVNNGJBFANQYOHV-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.57
Rot. Bonds5

About N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide

N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide (PubChem CID 55259191) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide
PubChem CID55259191
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C13H24N2O2S/c1-12(2)7-10-18(16,17)15-13(11-14)8-5-3-4-6-9-13/h12,15H,3-10H2,1-2H3
InChIKeyVNNGJBFANQYOHV-UHFFFAOYSA-N
XLogP2.57
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide (CID 55259191) is N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide?
The InChIKey is VNNGJBFANQYOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-12(2)7-10-18(16,17)15-13(11-14)8-5-3-4-6-9-13/h12,15H,3-10H2,1-2H3.
What are the key properties of N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide?
N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide has a molecular weight of 272.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 55259191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).