N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide

C13H25N3O2S — CID 107487793

IUPACN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCCC1=CCNCC1)N1CCCCCC1
InChIInChI=1S/C13H25N3O2S/c17-19(18,16-11-3-1-2-4-12-16)15-10-7-13-5-8-14-9-6-13/h5,14-15H,1-4,6-12H2
InChIKeyGWAJLHDCTYSWAL-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.01
Rot. Bonds5

About N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide

N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide (PubChem CID 107487793) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide
PubChem CID107487793
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCCC1=CCNCC1)N1CCCCCC1
InChIInChI=1S/C13H25N3O2S/c17-19(18,16-11-3-1-2-4-12-16)15-10-7-13-5-8-14-9-6-13/h5,14-15H,1-4,6-12H2
InChIKeyGWAJLHDCTYSWAL-UHFFFAOYSA-N
XLogP1.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide (CID 107487793) is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide is O=S(=O)(NCCC1=CCNCC1)N1CCCCCC1.
What is the InChIKey of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide?
The InChIKey is GWAJLHDCTYSWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c17-19(18,16-11-3-1-2-4-12-16)15-10-7-13-5-8-14-9-6-13/h5,14-15H,1-4,6-12H2.
What are the key properties of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide?
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide has a molecular weight of 287.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]azepane-1-sulfonamide is sourced from PubChem (CID 107487793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).