(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide

C₃₁H₄₁N₅O₇SSi — CID 140771161

About (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 140771161) has the molecular formula C₃₁H₄₁N₅O₇SSi and a molecular weight of 655.85 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 140771161
• Molecular Formula: C₃₁H₄₁N₅O₇SSi
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.25
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@@H](C)[C@@H](O)c3ccccc3OC)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C31H41N5O7SSi/c1-21(29(37)22-13-9-10-15-24(22)40-2)44(38,39)35(19-20-45(6,7)8)31-34-33-30(23-14-11-18-27(32-23)43-5)36(31)28-25(41-3)16-12-17-26(28)42-4/h9-18,21,29,37H,19-20H2,1-8H3/t21-,29+/m0/s1
• InChIKey: PXMKFFPSXJZIKU-KCWXNJEJSA-N
• XLogP: 4.96
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	4.96
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 (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 140771161) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@@H](C)[C@@H](O)c3ccccc3OC)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The InChIKey is PXMKFFPSXJZIKU-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H41N5O7SSi/c1-21(29(37)22-13-9-10-15-24(22)40-2)44(38,39)35(19-20-45(6,7)8)31-34-33-30(23-14-11-18-27(32-23)43-5)36(31)28-25(41-3)16-12-17-26(28)42-4/h9-18,21,29,37H,19-20H2,1-8H3/t21-,29+/m0/s1.

What are the key properties of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 655.85 g/mol, XLogP of 4.96, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 140771161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140771161 — identifiers, structure, computed properties (public domain)

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