4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide

C13H19N3O3S — CID 106165292

IUPAC4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C13H19N3O3S/c1-3-13(2,6-7-17)16-20(18,19)12-5-4-11(15)8-10(12)9-14/h4-5,8,16-17H,3,6-7,15H2,1-2H3
InChIKeyNQLHTVAKENFWCE-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.97
Rot. Bonds6

About 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide

4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106165292) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106165292
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C13H19N3O3S/c1-3-13(2,6-7-17)16-20(18,19)12-5-4-11(15)8-10(12)9-14/h4-5,8,16-17H,3,6-7,15H2,1-2H3
InChIKeyNQLHTVAKENFWCE-UHFFFAOYSA-N
XLogP0.97
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165228
5-amino-2-ethyl-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165463
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
3-amino-4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]benzamide
CID 106165205
4-amino-2-cyano-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176394
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
CID 116646560
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
2,4-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 114153291
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
4-amino-2-cyano-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide
CID 43256371

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide (CID 106165292) is 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CCO)NS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is NQLHTVAKENFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-13(2,6-7-17)16-20(18,19)12-5-4-11(15)8-10(12)9-14/h4-5,8,16-17H,3,6-7,15H2,1-2H3.
What are the key properties of 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106165292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).