2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide

C13H19N3O2S — CID 61138586

IUPAC2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C13H19N3O2S/c1-4-16(9-11(3)8-14)19(17,18)13-6-5-10(2)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3
InChIKeyVZRGTWSFKGIOCS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide

2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 61138586) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID61138586
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C13H19N3O2S/c1-4-16(9-11(3)8-14)19(17,18)13-6-5-10(2)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3
InChIKeyVZRGTWSFKGIOCS-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 61138969
2-amino-N-methoxy-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114276959
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
2-amino-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 62333869

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide (CID 61138586) is 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1ccc(C)cc1N.
What is the InChIKey of 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is VZRGTWSFKGIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-16(9-11(3)8-14)19(17,18)13-6-5-10(2)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3.
What are the key properties of 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide?
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 61138586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).