2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide

C25H25FN6O4S2 — CID 134542282

About 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide

2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 134542282) has the molecular formula C25H25FN6O4S2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
• PubChem CID: 134542282
• Molecular Formula: C25H25FN6O4S2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1nc(C(C)C)cs1
• InChI: InChI=1S/C25H25FN6O4S2/c1-15(2)19-14-37-24(28-19)23-29-30-25(32(23)22-20(35-3)6-5-7-21(22)36-4)31-38(33,34)11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14-15H,10-11H2,1-4H3,(H,30,31)
• InChIKey: VDCAEXZNLWJORK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 132.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?

The IUPAC name of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (CID 134542282) is 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide.

What is the SMILES notation for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?

The canonical SMILES for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1nc(C(C)C)cs1.

What is the InChIKey of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?

The InChIKey is VDCAEXZNLWJORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S2/c1-15(2)19-14-37-24(28-19)23-29-30-25(32(23)22-20(35-3)6-5-7-21(22)36-4)31-38(33,34)11-10-16-8-9-18(26)12-17(16)13-27/h5-9,12,14-15H,10-11H2,1-4H3,(H,30,31).

What are the key properties of 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?

2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 556.65 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 134542282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).