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

C24H16N4O4S2 — CID 71717453

IUPAC3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1C#N
InChIInChI=1S/C24H16N4O4S2/c1-31-23-13-16(6-7-17(23)14-25)20-4-2-3-5-22(20)32-21-9-8-19(12-18(21)15-26)34(29,30)28-24-27-10-11-33-24/h2-13H,1H3,(H,27,28)
InChIKeyVKFBYIASGUAHPJ-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.16
Rot. Bonds7

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

3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71717453) has the molecular formula C24H16N4O4S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71717453
Molecular FormulaC24H16N4O4S2
Molecular Weight488.55 g/mol
Exact Mass488.06
IUPAC Name3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1C#N
InChIInChI=1S/C24H16N4O4S2/c1-31-23-13-16(6-7-17(23)14-25)20-4-2-3-5-22(20)32-21-9-8-19(12-18(21)15-26)34(29,30)28-24-27-10-11-33-24/h2-13H,1H3,(H,27,28)
InChIKeyVKFBYIASGUAHPJ-UHFFFAOYSA-N
XLogP5.16
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71717453) is 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1C#N.
What is the InChIKey of 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VKFBYIASGUAHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4S2/c1-31-23-13-16(6-7-17(23)14-25)20-4-2-3-5-22(20)32-21-9-8-19(12-18(21)15-26)34(29,30)28-24-27-10-11-33-24/h2-13H,1H3,(H,27,28).
What are the key properties of 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 488.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(4-cyano-3-methoxyphenyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).