N-(cyanomethyl)azepane-1-sulfonamide

C8H15N3O2S — CID 60895040

IUPACN-(cyanomethyl)azepane-1-sulfonamide
SMILESN#CCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H15N3O2S/c9-5-6-10-14(12,13)11-7-3-1-2-4-8-11/h10H,1-4,6-8H2
InChIKeyDHPRCVDIJHIGOJ-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.22
Rot. Bonds3

About N-(cyanomethyl)azepane-1-sulfonamide

N-(cyanomethyl)azepane-1-sulfonamide (PubChem CID 60895040) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-(cyanomethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)azepane-1-sulfonamide
PubChem CID60895040
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC NameN-(cyanomethyl)azepane-1-sulfonamide
SMILESN#CCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H15N3O2S/c9-5-6-10-14(12,13)11-7-3-1-2-4-8-11/h10H,1-4,6-8H2
InChIKeyDHPRCVDIJHIGOJ-UHFFFAOYSA-N
XLogP0.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
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)azepane-1-sulfonamide?
The IUPAC name of N-(cyanomethyl)azepane-1-sulfonamide (CID 60895040) is N-(cyanomethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(cyanomethyl)azepane-1-sulfonamide is N#CCNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(cyanomethyl)azepane-1-sulfonamide?
The InChIKey is DHPRCVDIJHIGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c9-5-6-10-14(12,13)11-7-3-1-2-4-8-11/h10H,1-4,6-8H2.
What are the key properties of N-(cyanomethyl)azepane-1-sulfonamide?
N-(cyanomethyl)azepane-1-sulfonamide has a molecular weight of 217.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)azepane-1-sulfonamide is sourced from PubChem (CID 60895040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).