2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide

C13H19N3O2S — CID 64900207

IUPAC2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O2S/c1-4-11(5-2)16(3)19(17,18)13-7-6-10(9-14)8-12(13)15/h6-8,11H,4-5,15H2,1-3H3
InChIKeyDHMHTDLZUJHOHB-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.95
Rot. Bonds5

About 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide

2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 64900207) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID64900207
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O2S/c1-4-11(5-2)16(3)19(17,18)13-7-6-10(9-14)8-12(13)15/h6-8,11H,4-5,15H2,1-3H3
InChIKeyDHMHTDLZUJHOHB-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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

2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 43570752
2-[(2-amino-4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 64900206
2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102990961
2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
CID 64899980
2-amino-4-cyano-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 64900648
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382438
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
2-amino-4-cyano-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741463
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 64897655
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide (CID 64900207) is 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is DHMHTDLZUJHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-11(5-2)16(3)19(17,18)13-7-6-10(9-14)8-12(13)15/h6-8,11H,4-5,15H2,1-3H3.
What are the key properties of 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide?
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 281.38 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 2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 64900207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).