3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H12F3N3O3S2 — CID 71716820

IUPAC3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H12F3N3O3S2/c23-15-2-5-21(17(11-15)13-1-4-18(24)19(25)10-13)31-20-6-3-16(9-14(20)12-26)33(29,30)28-22-27-7-8-32-22/h1-11H,(H,27,28)
InChIKeyWRRIORVSSXLKCO-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.69
Rot. Bonds6

About 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716820) has the molecular formula C22H12F3N3O3S2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716820
Molecular FormulaC22H12F3N3O3S2
Molecular Weight487.48 g/mol
Exact Mass487.03
IUPAC Name3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H12F3N3O3S2/c23-15-2-5-21(17(11-15)13-1-4-18(24)19(25)10-13)31-20-6-3-16(9-14(20)12-26)33(29,30)28-22-27-7-8-32-22/h1-11H,(H,27,28)
InChIKeyWRRIORVSSXLKCO-UHFFFAOYSA-N
XLogP5.69
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716820) is 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WRRIORVSSXLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O3S2/c23-15-2-5-21(17(11-15)13-1-4-18(24)19(25)10-13)31-20-6-3-16(9-14(20)12-26)33(29,30)28-22-27-7-8-32-22/h1-11H,(H,27,28).
What are the key properties of 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 487.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(3,4-difluorophenyl)-4-fluorophenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).