2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide

C12H17N3O3S — CID 115357947

IUPAC2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S/c1-12(2,8-16)7-15-19(17,18)11-4-3-9(6-13)5-10(11)14/h3-5,15-16H,7-8,14H2,1-2H3
InChIKeyCUNAZJCAXFAYRC-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.44
Rot. Bonds5

About 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide

2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide (PubChem CID 115357947) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
PubChem CID115357947
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S/c1-12(2,8-16)7-15-19(17,18)11-4-3-9(6-13)5-10(11)14/h3-5,15-16H,7-8,14H2,1-2H3
InChIKeyCUNAZJCAXFAYRC-UHFFFAOYSA-N
XLogP0.44
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.44
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

3-[(2-amino-4-cyanophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274931
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
2-amino-4-cyano-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 64897437
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-propylacetamide
CID 64899777
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
2-amino-4-cyano-N-[[1-(dimethylamino)cyclobutyl]methyl]benzenesulfonamide
CID 105413667
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide (CID 115357947) is 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide is CC(C)(CO)CNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The InChIKey is CUNAZJCAXFAYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,8-16)7-15-19(17,18)11-4-3-9(6-13)5-10(11)14/h3-5,15-16H,7-8,14H2,1-2H3.
What are the key properties of 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide is sourced from PubChem (CID 115357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).