3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide

C12H19ClN2O3S — CID 106139850

IUPAC3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H19ClN2O3S/c1-12(2,5-6-16)8-15-19(17,18)9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8,14H2,1-2H3
InChIKeyCJXGLQPTGAPWQH-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.61
Rot. Bonds6

About 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide

3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide (PubChem CID 106139850) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
PubChem CID106139850
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H19ClN2O3S/c1-12(2,5-6-16)8-15-19(17,18)9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8,14H2,1-2H3
InChIKeyCJXGLQPTGAPWQH-UHFFFAOYSA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139709
3-[(3-amino-4-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274921
2-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139679
2-[(3-amino-4-chlorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355917
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
CID 113318758
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
2,5-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-3-sulfonamide
CID 113318751

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide (CID 106139850) is 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide is CC(C)(CCO)CNS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide?
The InChIKey is CJXGLQPTGAPWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-12(2,5-6-16)8-15-19(17,18)9-3-4-10(13)11(14)7-9/h3-4,7,15-16H,5-6,8,14H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide?
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide has a molecular weight of 306.81 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 106139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).