[2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate

C29H31F3N4O7S — CID 66648071

About [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate

[2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 66648071) has the molecular formula C29H31F3N4O7S and a molecular weight of 636.65 g/mol. Its IUPAC name is [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 66648071
• Molecular Formula: C29H31F3N4O7S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.19
• IUPAC Name: [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(COC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C29H31F3N4O7S/c1-18-12-23(41-3)13-21(16-43-28(38)29(30,31)32)25(18)44(39,40)36(2)15-24-14-22(17-42-24)27(37)35-9-8-19-4-6-20(7-5-19)26-33-10-11-34-26/h4-7,12-14,17H,8-11,15-16H2,1-3H3,(H,33,34)(H,35,37)
• InChIKey: WNGVGHHMZPLWNN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate (CID 66648071) is [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(COC(=O)C(F)(F)F)c1.

What is the InChIKey of [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is WNGVGHHMZPLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O7S/c1-18-12-23(41-3)13-21(16-43-28(38)29(30,31)32)25(18)44(39,40)36(2)15-24-14-22(17-42-24)27(37)35-9-8-19-4-6-20(7-5-19)26-33-10-11-34-26/h4-7,12-14,17H,8-11,15-16H2,1-3H3,(H,33,34)(H,35,37).

What are the key properties of [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate?

[2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 636.65 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethylcarbamoyl]furan-2-yl]methyl-methylsulfamoyl]-5-methoxy-3-methylphenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 66648071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).