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

C13H19N3O2S — CID 61140705

IUPAC3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H19N3O2S/c1-11(2)10-16(8-4-7-14)19(17,18)13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,8,10,15H2,1-2H3
InChIKeyYCSFHEYGVFNKRP-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.83
Rot. Bonds6

About 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 61140705) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID61140705
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H19N3O2S/c1-11(2)10-16(8-4-7-14)19(17,18)13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,8,10,15H2,1-2H3
InChIKeyYCSFHEYGVFNKRP-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

4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
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
3-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539740
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 20706585
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (CID 61140705) is 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is YCSFHEYGVFNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11(2)10-16(8-4-7-14)19(17,18)13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,8,10,15H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
3-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 3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 61140705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).