3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide

C14H19N3O2S — CID 61126052

IUPAC3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)C2CC2)cc(N)c1C
InChIInChI=1S/C14H19N3O2S/c1-10-8-13(9-14(16)11(10)2)20(18,19)17(7-3-6-15)12-4-5-12/h8-9,12H,3-5,7,16H2,1-2H3
InChIKeyUPDOVQVTNPDKPH-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.95
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide (PubChem CID 61126052) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
PubChem CID61126052
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)C2CC2)cc(N)c1C
InChIInChI=1S/C14H19N3O2S/c1-10-8-13(9-14(16)11(10)2)20(18,19)17(7-3-6-15)12-4-5-12/h8-9,12H,3-5,7,16H2,1-2H3
InChIKeyUPDOVQVTNPDKPH-UHFFFAOYSA-N
XLogP1.95
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.95
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-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-4,5-dimethylbenzenesulfonamide
CID 43577817
3-amino-N-cyclobutyl-N-(3-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 102859099
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 82843646
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
CID 29277771
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N-(2-cyanoethyl)-N-cyclopropyl-2-(methylamino)pyridine-4-sulfonamide
CID 62158783
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
3-amino-5-chloro-N-cyclopropyl-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61113120
3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61113158
N-(2-cyanoethyl)-3-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 75376052

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide (CID 61126052) is 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CCC#N)C2CC2)cc(N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide?
The InChIKey is UPDOVQVTNPDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10-8-13(9-14(16)11(10)2)20(18,19)17(7-3-6-15)12-4-5-12/h8-9,12H,3-5,7,16H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.95, 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)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 61126052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).