N-(cyanomethyl)-N-methylazepane-1-sulfonamide

C9H17N3O2S — CID 55207040

IUPACN-(cyanomethyl)-N-methylazepane-1-sulfonamide
SMILESCN(CC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H17N3O2S/c1-11(9-6-10)15(13,14)12-7-4-2-3-5-8-12/h2-5,7-9H2,1H3
InChIKeyGSDAMNFJQCUEPM-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.56
Rot. Bonds3

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

N-(cyanomethyl)-N-methylazepane-1-sulfonamide (PubChem CID 55207040) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methylazepane-1-sulfonamide
PubChem CID55207040
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-(cyanomethyl)-N-methylazepane-1-sulfonamide
SMILESCN(CC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H17N3O2S/c1-11(9-6-10)15(13,14)12-7-4-2-3-5-8-12/h2-5,7-9H2,1H3
InChIKeyGSDAMNFJQCUEPM-UHFFFAOYSA-N
XLogP0.56
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.56
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-methylazepane-1-sulfonamide?
The IUPAC name of N-(cyanomethyl)-N-methylazepane-1-sulfonamide (CID 55207040) is N-(cyanomethyl)-N-methylazepane-1-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-methylazepane-1-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-methylazepane-1-sulfonamide is CN(CC#N)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(cyanomethyl)-N-methylazepane-1-sulfonamide?
The InChIKey is GSDAMNFJQCUEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-11(9-6-10)15(13,14)12-7-4-2-3-5-8-12/h2-5,7-9H2,1H3.
What are the key properties of N-(cyanomethyl)-N-methylazepane-1-sulfonamide?
N-(cyanomethyl)-N-methylazepane-1-sulfonamide has a molecular weight of 231.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methylazepane-1-sulfonamide is sourced from PubChem (CID 55207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).