3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H16FN3O4S2 — CID 71716219

IUPAC3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIInChI=1S/C23H16FN3O4S2/c1-30-18-4-2-3-15(11-18)20-13-17(24)5-7-22(20)31-21-8-6-19(12-16(21)14-25)33(28,29)27-23-26-9-10-32-23/h2-13H,1H3,(H,26,27)
InChIKeyJIWVNNFPPJXFNC-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.42
Rot. Bonds7

About 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716219) has the molecular formula C23H16FN3O4S2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716219
Molecular FormulaC23H16FN3O4S2
Molecular Weight481.53 g/mol
Exact Mass481.06
IUPAC Name3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIInChI=1S/C23H16FN3O4S2/c1-30-18-4-2-3-15(11-18)20-13-17(24)5-7-22(20)31-21-8-6-19(12-16(21)14-25)33(28,29)27-23-26-9-10-32-23/h2-13H,1H3,(H,26,27)
InChIKeyJIWVNNFPPJXFNC-UHFFFAOYSA-N
XLogP5.42
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716219) is 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JIWVNNFPPJXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S2/c1-30-18-4-2-3-15(11-18)20-13-17(24)5-7-22(20)31-21-8-6-19(12-16(21)14-25)33(28,29)27-23-26-9-10-32-23/h2-13H,1H3,(H,26,27).
What are the key properties of 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-(3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).