3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C20H16FN3O3S — CID 118009905

IUPAC3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCCc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N
InChIInChI=1S/C20H16FN3O3S/c1-2-14-5-3-4-6-18(14)27-19-9-8-17(11-15(19)12-22)28(25,26)24-20-10-7-16(21)13-23-20/h3-11,13H,2H2,1H3,(H,23,24)
InChIKeyNEPMNJPNOJZGGK-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.25
Rot. Bonds6

About 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 118009905) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID118009905
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCCc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N
InChIInChI=1S/C20H16FN3O3S/c1-2-14-5-3-4-6-18(14)27-19-9-8-17(11-15(19)12-22)28(25,26)24-20-10-7-16(21)13-23-20/h3-11,13H,2H2,1H3,(H,23,24)
InChIKeyNEPMNJPNOJZGGK-UHFFFAOYSA-N
XLogP4.25
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 118009905) is 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is CCc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N.
What is the InChIKey of 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is NEPMNJPNOJZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-2-14-5-3-4-6-18(14)27-19-9-8-17(11-15(19)12-22)28(25,26)24-20-10-7-16(21)13-23-20/h3-11,13H,2H2,1H3,(H,23,24).
What are the key properties of 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 397.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(2-ethylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118009905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).