5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide

C13H21FN2O3S — CID 80645577

IUPAC5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H21FN2O3S/c1-4-13(17,5-2)8-16-20(18,19)11-7-10(15)6-9(3)12(11)14/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyOEHWGGCQBHGGFX-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.55
Rot. Bonds6

About 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide

5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide (PubChem CID 80645577) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide
PubChem CID80645577
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H21FN2O3S/c1-4-13(17,5-2)8-16-20(18,19)11-7-10(15)6-9(3)12(11)14/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyOEHWGGCQBHGGFX-UHFFFAOYSA-N
XLogP1.55
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.55
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-fluoro-3-methyl-N-propylbenzenesulfonamide
CID 80645551
5-amino-3-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104155
4-amino-N-(2-hydroxy-2-methylbutyl)-2,6-dimethylbenzenesulfonamide
CID 79588525
2-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 65103391
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
5-amino-2-fluoro-3-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 80646485
5-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-3-methylbenzenesulfonamide
CID 106006763
3-amino-N-(2-ethyl-2-hydroxybutyl)-4-methylbenzenesulfonamide
CID 65103032
4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
5-amino-2,3-difluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181065
5-amino-N-(2-ethyl-2-hydroxybutyl)-1H-pyrazole-4-sulfonamide
CID 65102925
5-amino-2-fluoro-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 106034088

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide (CID 80645577) is 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide is CCC(O)(CC)CNS(=O)(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide?
The InChIKey is OEHWGGCQBHGGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-4-13(17,5-2)8-16-20(18,19)11-7-10(15)6-9(3)12(11)14/h6-7,16-17H,4-5,8,15H2,1-3H3.
What are the key properties of 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide?
5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 80645577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).