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

C24H26ClN5O4S2 — CID 134541622

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

2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 134541622) has the molecular formula C24H26ClN5O4S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
• PubChem CID: 134541622
• Molecular Formula: C24H26ClN5O4S2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-(4-chlorophenyl)-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(Cl)cc2)nnc1-c1nc(C(C)C)cs1
• InChI: InChI=1S/C24H26ClN5O4S2/c1-15(2)18-14-35-23(26-18)22-27-28-24(30(22)21-19(33-3)6-5-7-20(21)34-4)29-36(31,32)13-12-16-8-10-17(25)11-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,28,29)
• InChIKey: OPQYCJKPUHKKMN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (CID 134541622) is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(Cl)cc2)nnc1-c1nc(C(C)C)cs1.

What is the InChIKey of 2-(4-chlorophenyl)-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 OPQYCJKPUHKKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S2/c1-15(2)18-14-35-23(26-18)22-27-28-24(30(22)21-19(33-3)6-5-7-20(21)34-4)29-36(31,32)13-12-16-8-10-17(25)11-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,28,29).

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

2-(4-chlorophenyl)-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 548.09 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-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 134541622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).