4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

C22H16Cl2N6O3S2 — CID 71717540

About 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (PubChem CID 71717540) has the molecular formula C22H16Cl2N6O3S2 and a molecular weight of 547.45 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
• PubChem CID: 71717540
• Molecular Formula: C22H16Cl2N6O3S2
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.01
• IUPAC Name: 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
• SMILES: N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
• InChI: InChI=1S/C22H16Cl2N6O3S2/c23-14-1-3-20(17(8-14)18-5-6-28-30(18)15-10-26-11-15)33-19-4-2-16(7-13(19)9-25)35(31,32)29-22-27-12-21(24)34-22/h1-8,12,15,26H,10-11H2,(H,27,29)
• InChIKey: ZSGNPAHZVNQGHG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?

The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide (CID 71717540) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide.

What is the SMILES notation for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?

The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1.

What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?

The InChIKey is ZSGNPAHZVNQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O3S2/c23-14-1-3-20(17(8-14)18-5-6-28-30(18)15-10-26-11-15)33-19-4-2-16(7-13(19)9-25)35(31,32)29-22-27-12-21(24)34-22/h1-8,12,15,26H,10-11H2,(H,27,29).

What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide?

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide has a molecular weight of 547.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 71717540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).