N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide

C13H18N2O4S — CID 39419244

IUPACN-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18N2O4S/c1-4-15(9-5-8-14)20(16,17)11-6-7-12(18-2)13(10-11)19-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyBBSKDMLDQHAZSO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.63
Rot. Bonds7

About N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide

N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide (PubChem CID 39419244) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
PubChem CID39419244
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18N2O4S/c1-4-15(9-5-8-14)20(16,17)11-6-7-12(18-2)13(10-11)19-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyBBSKDMLDQHAZSO-UHFFFAOYSA-N
XLogP1.63
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816
N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 70087713
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 3711528
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 9301957
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide (CID 39419244) is N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide?
The InChIKey is BBSKDMLDQHAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-15(9-5-8-14)20(16,17)11-6-7-12(18-2)13(10-11)19-3/h6-7,10H,4-5,9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide?
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 39419244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).