N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide

C9H17N3O2S — CID 62653851

IUPACN-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)NCCC#N)C1
InChIInChI=1S/C9H17N3O2S/c1-9-4-2-7-12(8-9)15(13,14)11-6-3-5-10/h9,11H,2-4,6-8H2,1H3
InChIKeyWTAOCXUIGPBFPM-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.47
Rot. Bonds4

About N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide

N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide (PubChem CID 62653851) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide
PubChem CID62653851
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)NCCC#N)C1
InChIInChI=1S/C9H17N3O2S/c1-9-4-2-7-12(8-9)15(13,14)11-6-3-5-10/h9,11H,2-4,6-8H2,1H3
InChIKeyWTAOCXUIGPBFPM-UHFFFAOYSA-N
XLogP0.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide (CID 62653851) is N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide is CC1CCCN(S(=O)(=O)NCCC#N)C1.
What is the InChIKey of N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide?
The InChIKey is WTAOCXUIGPBFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-9-4-2-7-12(8-9)15(13,14)11-6-3-5-10/h9,11H,2-4,6-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide?
N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide has a molecular weight of 231.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 62653851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).