(2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide

C29H36ClN5O6SSi — CID 139269165

About (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide

(2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 139269165) has the molecular formula C29H36ClN5O6SSi and a molecular weight of 646.24 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• PubChem CID: 139269165
• Molecular Formula: C29H36ClN5O6SSi
• Molecular Weight: 646.24 g/mol
• Exact Mass: 645.18
• IUPAC Name: (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)C[C@H](O)c3ccc(Cl)cc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C29H36ClN5O6SSi/c1-39-24-10-8-11-25(40-2)27(24)35-28(22-9-7-12-26(31-22)41-3)32-33-29(35)34(17-18-43(4,5)6)42(37,38)19-23(36)20-13-15-21(30)16-14-20/h7-16,23,36H,17-19H2,1-6H3/t23-/m0/s1
• InChIKey: NLLSIYDQJLSOLX-QHCPKHFHSA-N
• XLogP: 5.22
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.24
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 139269165) is (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide.

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

The canonical SMILES for (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)C[C@H](O)c3ccc(Cl)cc3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is NLLSIYDQJLSOLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36ClN5O6SSi/c1-39-24-10-8-11-25(40-2)27(24)35-28(22-9-7-12-26(31-22)41-3)32-33-29(35)34(17-18-43(4,5)6)42(37,38)19-23(36)20-13-15-21(30)16-14-20/h7-16,23,36H,17-19H2,1-6H3/t23-/m0/s1.

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

(2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 646.24 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 139269165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).