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

C24H18FN3O4S2 — CID 71716244

IUPAC3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOCc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIInChI=1S/C24H18FN3O4S2/c1-31-15-16-3-2-4-17(11-16)21-13-19(25)5-7-23(21)32-22-8-6-20(12-18(22)14-26)34(29,30)28-24-27-9-10-33-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyMNOBEVUFZIJERX-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.56
Rot. Bonds8

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

3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716244) has the molecular formula C24H18FN3O4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716244
Molecular FormulaC24H18FN3O4S2
Molecular Weight495.56 g/mol
Exact Mass495.07
IUPAC Name3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOCc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIInChI=1S/C24H18FN3O4S2/c1-31-15-16-3-2-4-17(11-16)21-13-19(25)5-7-23(21)32-22-8-6-20(12-18(22)14-26)34(29,30)28-24-27-9-10-33-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyMNOBEVUFZIJERX-UHFFFAOYSA-N
XLogP5.56
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.56
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-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716244) is 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COCc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MNOBEVUFZIJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S2/c1-31-15-16-3-2-4-17(11-16)21-13-19(25)5-7-23(21)32-22-8-6-20(12-18(22)14-26)34(29,30)28-24-27-9-10-33-24/h2-13H,15H2,1H3,(H,27,28).
What are the key properties of 3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-[3-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 5.56, 8 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-(methoxymethyl)phenyl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).