2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C13H21FN2O3S — CID 107150701

IUPAC2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C13H21FN2O3S/c1-13(2,3)7-9(17)8-16-20(18,19)11-6-4-5-10(14)12(11)15/h4-6,9,16-17H,7-8,15H2,1-3H3
InChIKeyXDXBRYAPEYCZAW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.48
Rot. Bonds5

About 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 107150701) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID107150701
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C13H21FN2O3S/c1-13(2,3)7-9(17)8-16-20(18,19)11-6-4-5-10(14)12(11)15/h4-6,9,16-17H,7-8,15H2,1-3H3
InChIKeyXDXBRYAPEYCZAW-UHFFFAOYSA-N
XLogP1.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.48
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

2-amino-3-fluoro-N-(2-phenylpropyl)benzenesulfonamide
CID 62057429
3-amino-N-(2-hydroxy-4,4-dimethylpentyl)-1-methylpyrazole-4-sulfonamide
CID 107150658
2-amino-3-fluoro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 106113489
2-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 65103391
N-(3-amino-2-hydroxypropyl)-2-fluorobenzenesulfonamide
CID 177376824
N-[(2R)-3-amino-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 171714588
3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835521
2-amino-3-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 62058435
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
2-amino-N-benzyl-3-fluorobenzenesulfonamide
CID 62058430
4-amino-N-(2-hydroxy-4,4-dimethylpentyl)-2,6-dimethylbenzenesulfonamide
CID 107150700

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 107150701) is 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(C)(C)CC(O)CNS(=O)(=O)c1cccc(F)c1N.
What is the InChIKey of 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is XDXBRYAPEYCZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-13(2,3)7-9(17)8-16-20(18,19)11-6-4-5-10(14)12(11)15/h4-6,9,16-17H,7-8,15H2,1-3H3.
What are the key properties of 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 107150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).