2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

C13H19N3O3S — CID 79382438

IUPAC2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O3S/c1-4-16(9-13(2,3)17)20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,17H,4,9,15H2,1-3H3
InChIKeyBJAZYAJMLLDPLX-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.92
Rot. Bonds5

About 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (PubChem CID 79382438) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
PubChem CID79382438
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3O3S/c1-4-16(9-13(2,3)17)20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,17H,4,9,15H2,1-3H3
InChIKeyBJAZYAJMLLDPLX-UHFFFAOYSA-N
XLogP0.92
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
CID 64899980
2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102990961
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
2-[(2-amino-4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 64900206
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114625910
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 81438560
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
2-amino-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55006792
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (CID 79382438) is 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is CCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is BJAZYAJMLLDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-16(9-13(2,3)17)20(18,19)12-6-5-10(8-14)7-11(12)15/h5-7,17H,4,9,15H2,1-3H3.
What are the key properties of 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 79382438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).