(1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

C₂₉H₃₆BrFN₄O₆SSi — CID 142359360

About (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

(1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 142359360) has the molecular formula C₂₉H₃₆BrFN₄O₆SSi and a molecular weight of 695.68 g/mol. Its IUPAC name is (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 142359360
• Molecular Formula: C₂₉H₃₆BrFN₄O₆SSi
• Molecular Weight: 695.68 g/mol
• Exact Mass: 694.13
• IUPAC Name: (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@H](O)c1ccc(F)cc1Br
• InChI: InChI=1S/C29H36BrFN4O6SSi/c1-18-11-14-25(41-18)28-32-33-29(35(28)26-23(39-3)9-8-10-24(26)40-4)34(15-16-43(5,6)7)42(37,38)19(2)27(36)21-13-12-20(31)17-22(21)30/h8-14,17,19,27,36H,15-16H2,1-7H3/t19-,27+/m1/s1
• InChIKey: XBPLCOZKAGFXTA-WINIVTDRSA-N
• XLogP: 6.35
• TPSA: 119.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 142359360) is (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The canonical SMILES for (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@H](O)c1ccc(F)cc1Br.

What is the InChIKey of (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The InChIKey is XBPLCOZKAGFXTA-WINIVTDRSA-N. The full InChI is InChI=1S/C29H36BrFN4O6SSi/c1-18-11-14-25(41-18)28-32-33-29(35(28)26-23(39-3)9-8-10-24(26)40-4)34(15-16-43(5,6)7)42(37,38)19(2)27(36)21-13-12-20(31)17-22(21)30/h8-14,17,19,27,36H,15-16H2,1-7H3/t19-,27+/m1/s1.

What are the key properties of (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

(1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 695.68 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 142359360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142359360 — identifiers, structure, computed properties (public domain)

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