3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide

C12H18FNO3S — CID 65112867

IUPAC3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-4-12(3,15)8-14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8H2,1-3H3
InChIKeyXQHGXVSNPLWJOP-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.57
Rot. Bonds5

About 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide

3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 65112867) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID65112867
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-4-12(3,15)8-14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8H2,1-3H3
InChIKeyXQHGXVSNPLWJOP-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
N-(2-amino-2-ethylbutyl)-3-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 119989684
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 65112897
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
N-(2-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 65113169
N-(2-hydroxy-2-methylbutyl)-4-propylbenzenesulfonamide
CID 65112900
4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide (CID 65112867) is 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide is CCC(C)(O)CNS(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is XQHGXVSNPLWJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-4-12(3,15)8-14-18(16,17)10-6-5-9(2)11(13)7-10/h5-7,14-15H,4,8H2,1-3H3.
What are the key properties of 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide?
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 65112867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).