(2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide

C26H34ClN7O5SSi — CID 142359655

About (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide

(2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 142359655) has the molecular formula C26H34ClN7O5SSi and a molecular weight of 620.21 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• PubChem CID: 142359655
• Molecular Formula: C26H34ClN7O5SSi
• Molecular Weight: 620.21 g/mol
• Exact Mass: 619.18
• IUPAC Name: (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2ccn(C)n2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)C[C@@H](O)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H34ClN7O5SSi/c1-32-13-12-20(31-32)25-29-30-26(34(25)24-22(38-2)8-7-9-23(24)39-3)33(14-15-41(4,5)6)40(36,37)17-21(35)19-11-10-18(27)16-28-19/h7-13,16,21,35H,14-15,17H2,1-6H3/t21-/m1/s1
• InChIKey: BPLJNMVUPVHERB-OAQYLSRUSA-N
• XLogP: 3.94
• TPSA: 137.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.21
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The IUPAC name of (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 142359655) is (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

What is the SMILES notation for (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The canonical SMILES for (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(OC)c1-n1c(-c2ccn(C)n2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)C[C@@H](O)c1ccc(Cl)cn1.

What is the InChIKey of (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

The InChIKey is BPLJNMVUPVHERB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34ClN7O5SSi/c1-32-13-12-20(31-32)25-29-30-26(34(25)24-22(38-2)8-7-9-23(24)39-3)33(14-15-41(4,5)6)40(36,37)17-21(35)19-11-10-18(27)16-28-19/h7-13,16,21,35H,14-15,17H2,1-6H3/t21-/m1/s1.

What are the key properties of (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide?

(2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 620.21 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 142359655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).