3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide

C14H21N3O3S — CID 63287518

IUPAC3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C14H21N3O3S/c1-11-5-6-13(16)12(2)14(11)21(18,19)17(8-4-7-15)9-10-20-3/h5-6H,4,8-10,16H2,1-3H3
InChIKeyCKHDOLHYVKILAU-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.44
Rot. Bonds7

About 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide (PubChem CID 63287518) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
PubChem CID63287518
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C14H21N3O3S/c1-11-5-6-13(16)12(2)14(11)21(18,19)17(8-4-7-15)9-10-20-3/h5-6H,4,8-10,16H2,1-3H3
InChIKeyCKHDOLHYVKILAU-UHFFFAOYSA-N
XLogP1.44
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide 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 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide (CID 63287518) is 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide is COCCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is CKHDOLHYVKILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-5-6-13(16)12(2)14(11)21(18,19)17(8-4-7-15)9-10-20-3/h5-6H,4,8-10,16H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 63287518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).