4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H17ClN6O3S2 — CID 57494825

About 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 57494825) has the molecular formula C22H17ClN6O3S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 57494825
• Molecular Formula: C22H17ClN6O3S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.05
• IUPAC Name: 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1
• InChI: InChI=1S/C22H17ClN6O3S2/c23-15-1-3-21(18(8-15)19-5-6-27-29(19)16-10-25-11-16)32-20-4-2-17(7-14(20)9-24)34(30,31)28-22-12-33-13-26-22/h1-8,12-13,16,25,28H,10-11H2
• InChIKey: RCQZOVFCLXKQDH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.27
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]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 57494825) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CNC1.

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

The InChIKey is RCQZOVFCLXKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3S2/c23-15-1-3-21(18(8-15)19-5-6-27-29(19)16-10-25-11-16)32-20-4-2-17(7-14(20)9-24)34(30,31)28-22-12-33-13-26-22/h1-8,12-13,16,25,28H,10-11H2.

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

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 513.00 g/mol, XLogP of 4.27, 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]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 57494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).