4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

C25H35Br2N5O4S2Si — CID 23650304

About 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (PubChem CID 23650304) has the molecular formula C25H35Br2N5O4S2Si and a molecular weight of 721.61 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
• PubChem CID: 23650304
• Molecular Formula: C25H35Br2N5O4S2Si
• Molecular Weight: 721.61 g/mol
• Exact Mass: 719.03
• IUPAC Name: 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
• SMILES: CN(C)S(=O)(=O)n1c(CCCNC(=O)c2cc(Br)c(Br)n2COCC[Si](C)(C)C)cnc1Sc1ccccc1
• InChI: InChI=1S/C25H35Br2N5O4S2Si/c1-30(2)38(34,35)32-19(17-29-25(32)37-20-11-7-6-8-12-20)10-9-13-28-24(33)22-16-21(26)23(27)31(22)18-36-14-15-39(3,4)5/h6-8,11-12,16-17H,9-10,13-15,18H2,1-5H3,(H,28,33)
• InChIKey: YLIYNWYKWUITBT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (CID 23650304) is 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is CN(C)S(=O)(=O)n1c(CCCNC(=O)c2cc(Br)c(Br)n2COCC[Si](C)(C)C)cnc1Sc1ccccc1.

What is the InChIKey of 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?

The InChIKey is YLIYNWYKWUITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Br2N5O4S2Si/c1-30(2)38(34,35)32-19(17-29-25(32)37-20-11-7-6-8-12-20)10-9-13-28-24(33)22-16-21(26)23(27)31(22)18-36-14-15-39(3,4)5/h6-8,11-12,16-17H,9-10,13-15,18H2,1-5H3,(H,28,33).

What are the key properties of 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?

4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide has a molecular weight of 721.61 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[3-[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 23650304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).