N-(cyanomethyl)-N-ethylazepane-1-sulfonamide

C10H19N3O2S — CID 55149994

IUPACN-(cyanomethyl)-N-ethylazepane-1-sulfonamide
SMILESCCN(CC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H19N3O2S/c1-2-12(10-7-11)16(14,15)13-8-5-3-4-6-9-13/h2-6,8-10H2,1H3
InChIKeyLGHDJOQGUZVQKH-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.95
Rot. Bonds4

About N-(cyanomethyl)-N-ethylazepane-1-sulfonamide

N-(cyanomethyl)-N-ethylazepane-1-sulfonamide (PubChem CID 55149994) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethylazepane-1-sulfonamide
PubChem CID55149994
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-(cyanomethyl)-N-ethylazepane-1-sulfonamide
SMILESCCN(CC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H19N3O2S/c1-2-12(10-7-11)16(14,15)13-8-5-3-4-6-9-13/h2-6,8-10H2,1H3
InChIKeyLGHDJOQGUZVQKH-UHFFFAOYSA-N
XLogP0.95
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethylazepane-1-sulfonamide?
The IUPAC name of N-(cyanomethyl)-N-ethylazepane-1-sulfonamide (CID 55149994) is N-(cyanomethyl)-N-ethylazepane-1-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethylazepane-1-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-ethylazepane-1-sulfonamide is CCN(CC#N)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(cyanomethyl)-N-ethylazepane-1-sulfonamide?
The InChIKey is LGHDJOQGUZVQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-2-12(10-7-11)16(14,15)13-8-5-3-4-6-9-13/h2-6,8-10H2,1H3.
What are the key properties of N-(cyanomethyl)-N-ethylazepane-1-sulfonamide?
N-(cyanomethyl)-N-ethylazepane-1-sulfonamide has a molecular weight of 245.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethylazepane-1-sulfonamide is sourced from PubChem (CID 55149994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).