3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H16N4O4S2 — CID 71719986

IUPAC3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1
InChIInChI=1S/C22H16N4O4S2/c1-29-21-4-2-3-19(25-21)15-5-7-17(8-6-15)30-20-10-9-18(13-16(20)14-23)32(27,28)26-22-24-11-12-31-22/h2-13H,1H3,(H,24,26)
InChIKeyFYAPKCAABMNDDY-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.68
Rot. Bonds7

About 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719986) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719986
Molecular FormulaC22H16N4O4S2
Molecular Weight464.53 g/mol
Exact Mass464.06
IUPAC Name3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1
InChIInChI=1S/C22H16N4O4S2/c1-29-21-4-2-3-19(25-21)15-5-7-17(8-6-15)30-20-10-9-18(13-16(20)14-23)32(27,28)26-22-24-11-12-31-22/h2-13H,1H3,(H,24,26)
InChIKeyFYAPKCAABMNDDY-UHFFFAOYSA-N
XLogP4.68
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719986) is 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1.
What is the InChIKey of 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is FYAPKCAABMNDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c1-29-21-4-2-3-19(25-21)15-5-7-17(8-6-15)30-20-10-9-18(13-16(20)14-23)32(27,28)26-22-24-11-12-31-22/h2-13H,1H3,(H,24,26).
What are the key properties of 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(6-methoxy-2-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).