1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide

C9H15N3O2S — CID 114694199

IUPAC1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide
SMILESCC(C#N)S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C9H15N3O2S/c1-8(6-10)15(13,14)12-7-9-2-4-11-5-3-9/h2,8,11-12H,3-5,7H2,1H3
InChIKeyGZQCFSXNDQLXSV-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.26
Rot. Bonds4

About 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide

1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide (PubChem CID 114694199) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide
PubChem CID114694199
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide
SMILESCC(C#N)S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C9H15N3O2S/c1-8(6-10)15(13,14)12-7-9-2-4-11-5-3-9/h2,8,11-12H,3-5,7H2,1H3
InChIKeyGZQCFSXNDQLXSV-UHFFFAOYSA-N
XLogP-0.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide?
The IUPAC name of 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide (CID 114694199) is 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide?
The canonical SMILES for 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide is CC(C#N)S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide?
The InChIKey is GZQCFSXNDQLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-8(6-10)15(13,14)12-7-9-2-4-11-5-3-9/h2,8,11-12H,3-5,7H2,1H3.
What are the key properties of 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide?
1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide has a molecular weight of 229.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 114694199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).