3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide

C9H19N3O2S — CID 71975642

IUPAC3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)CCCC#N
InChIInChI=1S/C9H19N3O2S/c1-11(2)7-8-12(3)15(13,14)9-5-4-6-10/h4-5,7-9H2,1-3H3
InChIKeyWDXXNOKSXHHCAB-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.11
Rot. Bonds7

About 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide

3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide (PubChem CID 71975642) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide
PubChem CID71975642
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)CCCC#N
InChIInChI=1S/C9H19N3O2S/c1-11(2)7-8-12(3)15(13,14)9-5-4-6-10/h4-5,7-9H2,1-3H3
InChIKeyWDXXNOKSXHHCAB-UHFFFAOYSA-N
XLogP0.11
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide (CID 71975642) is 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide is CN(C)CCN(C)S(=O)(=O)CCCC#N.
What is the InChIKey of 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide?
The InChIKey is WDXXNOKSXHHCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-11(2)7-8-12(3)15(13,14)9-5-4-6-10/h4-5,7-9H2,1-3H3.
What are the key properties of 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide?
3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide has a molecular weight of 233.34 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(dimethylamino)ethyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 71975642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).