N-(1-cyanoethyl)azepane-1-sulfonamide

C9H17N3O2S — CID 55137726

IUPACN-(1-cyanoethyl)azepane-1-sulfonamide
SMILESCC(C#N)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H17N3O2S/c1-9(8-10)11-15(13,14)12-6-4-2-3-5-7-12/h9,11H,2-7H2,1H3
InChIKeySBXGKDDMJIPFGS-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.61
Rot. Bonds3

About N-(1-cyanoethyl)azepane-1-sulfonamide

N-(1-cyanoethyl)azepane-1-sulfonamide (PubChem CID 55137726) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(1-cyanoethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)azepane-1-sulfonamide
PubChem CID55137726
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-(1-cyanoethyl)azepane-1-sulfonamide
SMILESCC(C#N)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H17N3O2S/c1-9(8-10)11-15(13,14)12-6-4-2-3-5-7-12/h9,11H,2-7H2,1H3
InChIKeySBXGKDDMJIPFGS-UHFFFAOYSA-N
XLogP0.61
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)azepane-1-sulfonamide?
The IUPAC name of N-(1-cyanoethyl)azepane-1-sulfonamide (CID 55137726) is N-(1-cyanoethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(1-cyanoethyl)azepane-1-sulfonamide is CC(C#N)NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(1-cyanoethyl)azepane-1-sulfonamide?
The InChIKey is SBXGKDDMJIPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-9(8-10)11-15(13,14)12-6-4-2-3-5-7-12/h9,11H,2-7H2,1H3.
What are the key properties of N-(1-cyanoethyl)azepane-1-sulfonamide?
N-(1-cyanoethyl)azepane-1-sulfonamide has a molecular weight of 231.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)azepane-1-sulfonamide is sourced from PubChem (CID 55137726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).