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

C23H16FN3O4S2 — CID 71716200

IUPAC3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CO)cc1
InChIInChI=1S/C23H16FN3O4S2/c24-18-5-7-22(20(12-18)16-3-1-15(14-28)2-4-16)31-21-8-6-19(11-17(21)13-25)33(29,30)27-23-26-9-10-32-23/h1-12,28H,14H2,(H,26,27)
InChIKeyPNXOICBVKSECIZ-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.91
Rot. Bonds7

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

3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716200) has the molecular formula C23H16FN3O4S2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716200
Molecular FormulaC23H16FN3O4S2
Molecular Weight481.53 g/mol
Exact Mass481.06
IUPAC Name3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CO)cc1
InChIInChI=1S/C23H16FN3O4S2/c24-18-5-7-22(20(12-18)16-3-1-15(14-28)2-4-16)31-21-8-6-19(11-17(21)13-25)33(29,30)27-23-26-9-10-32-23/h1-12,28H,14H2,(H,26,27)
InChIKeyPNXOICBVKSECIZ-UHFFFAOYSA-N
XLogP4.91
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716200) is 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CO)cc1.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PNXOICBVKSECIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S2/c24-18-5-7-22(20(12-18)16-3-1-15(14-28)2-4-16)31-21-8-6-19(11-17(21)13-25)33(29,30)27-23-26-9-10-32-23/h1-12,28H,14H2,(H,26,27).
What are the key properties of 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-[4-(hydroxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).