4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

C13H19N3O2S — CID 61140706

IUPAC4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19N3O2S/c1-11(2)10-16(9-3-8-14)19(17,18)13-6-4-12(15)5-7-13/h4-7,11H,3,9-10,15H2,1-2H3
InChIKeyIHMKNUVNIMNXGU-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.83
Rot. Bonds6

About 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 61140706) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID61140706
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19N3O2S/c1-11(2)10-16(9-3-8-14)19(17,18)13-6-4-12(15)5-7-13/h4-7,11H,3,9-10,15H2,1-2H3
InChIKeyIHMKNUVNIMNXGU-UHFFFAOYSA-N
XLogP1.83
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (CID 61140706) is 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is IHMKNUVNIMNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11(2)10-16(9-3-8-14)19(17,18)13-6-4-12(15)5-7-13/h4-7,11H,3,9-10,15H2,1-2H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 61140706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).