3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide

C11H13FN2O3S — CID 64911013

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

About 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide

3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide (PubChem CID 64911013) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
PubChem CID64911013
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
SMILESCC(O)CCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O3S/c1-8(15)4-5-14-18(16,17)10-2-3-11(12)9(6-10)7-13/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyVWSGJSPTLCJRSJ-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

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Related Compounds

3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
4-amino-3-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 82844340
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
3-amino-4-fluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 114145999

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide (CID 64911013) is 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide is CC(O)CCNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide?
The InChIKey is VWSGJSPTLCJRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-8(15)4-5-14-18(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-(3-hydroxybutyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(3-hydroxybutyl)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-(3-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 64911013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).