3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide

C37H31N7O3S — CID 23646221

About 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide

3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (PubChem CID 23646221) has the molecular formula C37H31N7O3S and a molecular weight of 653.77 g/mol. Its IUPAC name is 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
• PubChem CID: 23646221
• Molecular Formula: C37H31N7O3S
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.22
• IUPAC Name: 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
• SMILES: [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
• InChI: InChI=1S/C37H31N7O3S/c38-36(39)25-12-19-33-30(21-25)32(22-40-33)31(20-24-10-13-27(14-11-24)43-48(46,47)29-6-2-1-3-7-29)37(45)42-26-15-17-28(18-16-26)44-23-41-34-8-4-5-9-35(34)44/h1-19,21-23,31,40,43H,20H2,(H3,38,39)(H,42,45)
• InChIKey: RXXVGNIRWRKRRT-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?

The IUPAC name of 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (CID 23646221) is 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.

What is the SMILES notation for 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?

The canonical SMILES for 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.

What is the InChIKey of 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?

The InChIKey is RXXVGNIRWRKRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O3S/c38-36(39)25-12-19-33-30(21-25)32(22-40-33)31(20-24-10-13-27(14-11-24)43-48(46,47)29-6-2-1-3-7-29)37(45)42-26-15-17-28(18-16-26)44-23-41-34-8-4-5-9-35(34)44/h1-19,21-23,31,40,43H,20H2,(H3,38,39)(H,42,45).

What are the key properties of 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?

3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide has a molecular weight of 653.77 g/mol, XLogP of 6.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(benzenesulfonamido)phenyl]-N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 23646221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).