(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C31H39BrFN5O5SSi — CID 140771174

About (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 140771174) has the molecular formula C31H39BrFN5O5SSi and a molecular weight of 720.74 g/mol. Its IUPAC name is (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 140771174
• Molecular Formula: C31H39BrFN5O5SSi
• Molecular Weight: 720.74 g/mol
• Exact Mass: 719.16
• IUPAC Name: (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Br)cc2F)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C31H39BrFN5O5SSi/c1-19-15-21(18-34-17-19)29-35-36-30(38(29)27-25(41-6)11-10-12-26(27)42-7)37-44(39,40)20(2)28(43-45(8,9)31(3,4)5)23-14-13-22(32)16-24(23)33/h10-18,20,28H,1-9H3,(H,36,37)/t20-,28+/m1/s1
• InChIKey: FWTMVBHCDSLJRA-NGOKVRLYSA-N
• XLogP: 7.45
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	7.45
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-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 140771174) is (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Br)cc2F)nnc1-c1cncc(C)c1.

What is the InChIKey of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is FWTMVBHCDSLJRA-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H39BrFN5O5SSi/c1-19-15-21(18-34-17-19)29-35-36-30(38(29)27-25(41-6)11-10-12-26(27)42-7)37-44(39,40)20(2)28(43-45(8,9)31(3,4)5)23-14-13-22(32)16-24(23)33/h10-18,20,28H,1-9H3,(H,36,37)/t20-,28+/m1/s1.

What are the key properties of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 720.74 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 140771174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).