4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid

C36H40N6O4S — CID 70160103

About 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid

4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 70160103) has the molecular formula C36H40N6O4S and a molecular weight of 652.82 g/mol. Its IUPAC name is 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid
• PubChem CID: 70160103
• Molecular Formula: C36H40N6O4S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.28
• IUPAC Name: 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C36H40N6O4S/c1-3-41(4-2)22-21-27-7-5-6-8-33(27)47(45,46)40-30-18-19-32-31(23-30)39-34(20-13-25-9-14-28(15-10-25)35(37)38)42(32)24-26-11-16-29(17-12-26)36(43)44/h5-12,14-19,23,40H,3-4,13,20-22,24H2,1-2H3,(H3,37,38)(H,43,44)
• InChIKey: NHOSCUBDOZFHST-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 154.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid (CID 70160103) is 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid?

The InChIKey is NHOSCUBDOZFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4S/c1-3-41(4-2)22-21-27-7-5-6-8-33(27)47(45,46)40-30-18-19-32-31(23-30)39-34(20-13-25-9-14-28(15-10-25)35(37)38)42(32)24-26-11-16-29(17-12-26)36(43)44/h5-12,14-19,23,40H,3-4,13,20-22,24H2,1-2H3,(H3,37,38)(H,43,44).

What are the key properties of 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid?

4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 652.82 g/mol, XLogP of 5.54, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-carbamimidoylphenyl)ethyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70160103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).