N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide

C9H18N2O3S — CID 55218598

IUPACN-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)CCCOC
InChIInChI=1S/C9H18N2O3S/c1-3-11(7-4-6-10)15(12,13)9-5-8-14-2/h3-5,7-9H2,1-2H3
InChIKeyANVDFXDFSOCEOU-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.59
Rot. Bonds8

About N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide

N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide (PubChem CID 55218598) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
PubChem CID55218598
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC NameN-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)CCCOC
InChIInChI=1S/C9H18N2O3S/c1-3-11(7-4-6-10)15(12,13)9-5-8-14-2/h3-5,7-9H2,1-2H3
InChIKeyANVDFXDFSOCEOU-UHFFFAOYSA-N
XLogP0.59
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-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-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide (CID 55218598) is N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide is CCN(CCC#N)S(=O)(=O)CCCOC.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
The InChIKey is ANVDFXDFSOCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-11(7-4-6-10)15(12,13)9-5-8-14-2/h3-5,7-9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide has a molecular weight of 234.32 g/mol, XLogP of 0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 55218598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).