N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide

C12H23N3O2S — CID 114694291

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S/c16-18(17,15-9-3-1-2-4-10-15)14-11-12-5-7-13-8-6-12/h5,13-14H,1-4,6-11H2
InChIKeyNWTDGQIZIBJXPB-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.62
Rot. Bonds4

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide (PubChem CID 114694291) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide
PubChem CID114694291
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S/c16-18(17,15-9-3-1-2-4-10-15)14-11-12-5-7-13-8-6-12/h5,13-14H,1-4,6-11H2
InChIKeyNWTDGQIZIBJXPB-UHFFFAOYSA-N
XLogP0.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide (CID 114694291) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide is O=S(=O)(NCC1=CCNCC1)N1CCCCCC1.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide?
The InChIKey is NWTDGQIZIBJXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c16-18(17,15-9-3-1-2-4-10-15)14-11-12-5-7-13-8-6-12/h5,13-14H,1-4,6-11H2.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide has a molecular weight of 273.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)azepane-1-sulfonamide is sourced from PubChem (CID 114694291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).