2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide

C12H19FN2O4S — CID 106249724

IUPAC2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H19FN2O4S/c1-12(16,5-6-19-2)8-15-20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7,15-16H,5-6,8,14H2,1-2H3
InChIKeyNMASJJSCARFXKH-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.47
Rot. Bonds7

About 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide

2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide (PubChem CID 106249724) has the molecular formula C12H19FN2O4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
PubChem CID106249724
Molecular FormulaC12H19FN2O4S
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H19FN2O4S/c1-12(16,5-6-19-2)8-15-20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7,15-16H,5-6,8,14H2,1-2H3
InChIKeyNMASJJSCARFXKH-UHFFFAOYSA-N
XLogP0.47
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.47
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

2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4,5-dimethylbenzenesulfonamide
CID 106249745
4-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 106249681
2-amino-N-(2,2-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 103460021
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 103835067
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
2-amino-N-(4-methoxy-2,2-dimethylbutyl)benzenesulfonamide
CID 104859338
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
2-amino-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758427
N-(2-hydroxy-4-methoxy-2-methylbutyl)thiophene-2-sulfonamide
CID 103835023
2-bromo-N-(2,3-dihydroxy-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 66170192
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide (CID 106249724) is 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide is COCCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The InChIKey is NMASJJSCARFXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S/c1-12(16,5-6-19-2)8-15-20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7,15-16H,5-6,8,14H2,1-2H3.
What are the key properties of 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide has a molecular weight of 306.36 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 106249724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).