3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

C13H19N3O2S — CID 43577683

IUPAC3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-10(2)16(9-5-8-14)19(17,18)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3
InChIKeyKUCNIBHFWPLKDJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.89
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 43577683) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID43577683
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N(CCC#N)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-10(2)16(9-5-8-14)19(17,18)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3
InChIKeyKUCNIBHFWPLKDJ-UHFFFAOYSA-N
XLogP1.89
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide 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

3-amino-N-ethyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43265428
3-amino-2-methyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112417
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
3-amino-2-methyl-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490206
N-(2-cyanoethyl)-5-methyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 54944620
3-amino-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61114369
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 43577683) is 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)N(CCC#N)C(C)C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KUCNIBHFWPLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(2)16(9-5-8-14)19(17,18)13-7-4-6-12(15)11(13)3/h4,6-7,10H,5,9,15H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43577683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).