3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide

C13H17FN2O4S — CID 103835070

IUPAC3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O4S/c1-13(17,5-6-20-2)9-16-21(18,19)11-3-4-12(14)10(7-11)8-15/h3-4,7,16-17H,5-6,9H2,1-2H3
InChIKeyOVATUCVVSUHIAY-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.76
Rot. Bonds7

About 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide

3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide (PubChem CID 103835070) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
PubChem CID103835070
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O4S/c1-13(17,5-6-20-2)9-16-21(18,19)11-3-4-12(14)10(7-11)8-15/h3-4,7,16-17H,5-6,9H2,1-2H3
InChIKeyOVATUCVVSUHIAY-UHFFFAOYSA-N
XLogP0.76
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824138
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 103835067
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
2-amino-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 106249724

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide (CID 103835070) is 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide is COCCC(C)(O)CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
The InChIKey is OVATUCVVSUHIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-13(17,5-6-20-2)9-16-21(18,19)11-3-4-12(14)10(7-11)8-15/h3-4,7,16-17H,5-6,9H2,1-2H3.
What are the key properties of 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 103835070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).