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

C24H18FN3O4S2 — CID 71716201

IUPAC3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CCO)cc1
InChIInChI=1S/C24H18FN3O4S2/c25-19-5-7-23(21(14-19)17-3-1-16(2-4-17)9-11-29)32-22-8-6-20(13-18(22)15-26)34(30,31)28-24-27-10-12-33-24/h1-8,10,12-14,29H,9,11H2,(H,27,28)
InChIKeyHVDHMJTUZXMCLJ-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.95
Rot. Bonds8

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

3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716201) has the molecular formula C24H18FN3O4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716201
Molecular FormulaC24H18FN3O4S2
Molecular Weight495.56 g/mol
Exact Mass495.07
IUPAC Name3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CCO)cc1
InChIInChI=1S/C24H18FN3O4S2/c25-19-5-7-23(21(14-19)17-3-1-16(2-4-17)9-11-29)32-22-8-6-20(13-18(22)15-26)34(30,31)28-24-27-10-12-33-24/h1-8,10,12-14,29H,9,11H2,(H,27,28)
InChIKeyHVDHMJTUZXMCLJ-UHFFFAOYSA-N
XLogP4.95
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.95
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-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716201) is 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(CCO)cc1.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HVDHMJTUZXMCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S2/c25-19-5-7-23(21(14-19)17-3-1-16(2-4-17)9-11-29)32-22-8-6-20(13-18(22)15-26)34(30,31)28-24-27-10-12-33-24/h1-8,10,12-14,29H,9,11H2,(H,27,28).
What are the key properties of 3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-[4-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 4.95, 8 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-(2-hydroxyethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).