5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide

C44H41N7O6S2 — CID 71092220

About 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide

5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide (PubChem CID 71092220) has the molecular formula C44H41N7O6S2 and a molecular weight of 827.99 g/mol. Its IUPAC name is 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide
• PubChem CID: 71092220
• Molecular Formula: C44H41N7O6S2
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.26
• IUPAC Name: 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)NS(=O)(=O)Nc5ccccc5)c(-c5ccccc5)c4c3)CC1)cn2S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C44H41N7O6S2/c45-30-32-19-21-40-38(28-32)34(31-51(40)59(55,56)47-36-17-8-3-9-18-36)14-10-11-23-49-24-26-50(27-25-49)37-20-22-41-39(29-37)42(33-12-4-1-5-13-33)43(57-41)44(52)48-58(53,54)46-35-15-6-2-7-16-35/h1-9,12-13,15-22,28-29,31,46-47H,10-11,14,23-27H2,(H,48,52)
• InChIKey: UZXFZKXRWIYORP-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 169.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide (CID 71092220) is 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)NS(=O)(=O)Nc5ccccc5)c(-c5ccccc5)c4c3)CC1)cn2S(=O)(=O)Nc1ccccc1.

What is the InChIKey of 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide?

The InChIKey is UZXFZKXRWIYORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O6S2/c45-30-32-19-21-40-38(28-32)34(31-51(40)59(55,56)47-36-17-8-3-9-18-36)14-10-11-23-49-24-26-50(27-25-49)37-20-22-41-39(29-37)42(33-12-4-1-5-13-33)43(57-41)44(52)48-58(53,54)46-35-15-6-2-7-16-35/h1-9,12-13,15-22,28-29,31,46-47H,10-11,14,23-27H2,(H,48,52).

What are the key properties of 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide?

5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide has a molecular weight of 827.99 g/mol, XLogP of 7.36, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[5-cyano-1-(phenylsulfamoyl)indol-3-yl]butyl]piperazin-1-yl]-3-phenyl-N-(phenylsulfamoyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).