2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide

C12H15FN2O3S — CID 82915040

IUPAC2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
SMILESCC(C)(C#N)CCOc1ccc(F)cc1S(N)(=O)=O
InChIInChI=1S/C12H15FN2O3S/c1-12(2,8-14)5-6-18-10-4-3-9(13)7-11(10)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeyHKQKRJIXWFTKNR-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide

2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide (PubChem CID 82915040) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
PubChem CID82915040
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
SMILESCC(C)(C#N)CCOc1ccc(F)cc1S(N)(=O)=O
InChIInChI=1S/C12H15FN2O3S/c1-12(2,8-14)5-6-18-10-4-3-9(13)7-11(10)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17)
InChIKeyHKQKRJIXWFTKNR-UHFFFAOYSA-N
XLogP1.79
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-dimethylbutoxy)-5-fluorobenzenesulfonamide
CID 62105180
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
5-fluoro-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473030
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
5-fluoro-2-(3-fluoropropoxy)benzenesulfonamide
CID 81113508
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide?
The IUPAC name of 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide (CID 82915040) is 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide is CC(C)(C#N)CCOc1ccc(F)cc1S(N)(=O)=O.
What is the InChIKey of 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide?
The InChIKey is HKQKRJIXWFTKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-12(2,8-14)5-6-18-10-4-3-9(13)7-11(10)19(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide?
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide has a molecular weight of 286.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 82915040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).