3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide

C11H13FN2O3S — CID 113318233

IUPAC3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O3S/c1-8(4-5-15)14-18(16,17)10-2-3-11(12)9(6-10)7-13/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyJRQOKXLDXOMKOU-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.75
Rot. Bonds5

About 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide

3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide (PubChem CID 113318233) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
PubChem CID113318233
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
SMILESCC(CCO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O3S/c1-8(4-5-15)14-18(16,17)10-2-3-11(12)9(6-10)7-13/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyJRQOKXLDXOMKOU-UHFFFAOYSA-N
XLogP0.75
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
4-amino-2-cyano-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176394
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide (CID 113318233) is 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide is CC(CCO)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide?
The InChIKey is JRQOKXLDXOMKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-8(4-5-15)14-18(16,17)10-2-3-11(12)9(6-10)7-13/h2-3,6,8,14-15H,4-5H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide?
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide has a molecular weight of 272.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 113318233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).