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

C32H42FN5O8S2Si — CID 140772571

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 140772571) has the molecular formula C32H42FN5O8S2Si and a molecular weight of 735.93 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 140772571
• Molecular Formula: C32H42FN5O8S2Si
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.22
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](OC)c3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C32H42FN5O8S2Si/c1-21(30(46-5)23-17-16-22(33)20-27(23)47(6,39)40)48(41,42)37(18-19-49(7,8)9)32-36-35-31(24-12-10-15-28(34-24)45-4)38(32)29-25(43-2)13-11-14-26(29)44-3/h10-17,20-21,30H,18-19H2,1-9H3/t21-,30-/m1/s1
• InChIKey: RMTURIBBMYDEBY-IIMAJNMQSA-N
• XLogP: 5.15
• TPSA: 152.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 140772571) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@@H](OC)c3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is RMTURIBBMYDEBY-IIMAJNMQSA-N. The full InChI is InChI=1S/C32H42FN5O8S2Si/c1-21(30(46-5)23-17-16-22(33)20-27(23)47(6,39)40)48(41,42)37(18-19-49(7,8)9)32-36-35-31(24-12-10-15-28(34-24)45-4)38(32)29-25(43-2)13-11-14-26(29)44-3/h10-17,20-21,30H,18-19H2,1-9H3/t21-,30-/m1/s1.

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 735.93 g/mol, XLogP of 5.15, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylsulfonylphenyl)-1-methoxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 140772571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).