4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

C37H44N6O2S — CID 70159096

About 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 70159096) has the molecular formula C37H44N6O2S and a molecular weight of 636.87 g/mol. Its IUPAC name is 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
• PubChem CID: 70159096
• Molecular Formula: C37H44N6O2S
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.32
• IUPAC Name: 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CCCc2ccccc2)cc1
• InChI: InChI=1S/C37H44N6O2S/c1-3-42(4-2)26-24-30-14-8-9-15-35(30)46(44,45)41-32-21-22-34-33(27-32)40-36(23-18-29-16-19-31(20-17-29)37(38)39)43(34)25-10-13-28-11-6-5-7-12-28/h5-9,11-12,14-17,19-22,27,41H,3-4,10,13,18,23-26H2,1-2H3,(H3,38,39)
• InChIKey: ZWAGMCDWRPYIFR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
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 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 70159096) is 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CCCc2ccccc2)cc1.

What is the InChIKey of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The InChIKey is ZWAGMCDWRPYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2S/c1-3-42(4-2)26-24-30-14-8-9-15-35(30)46(44,45)41-32-21-22-34-33(27-32)40-36(23-18-29-16-19-31(20-17-29)37(38)39)43(34)25-10-13-28-11-6-5-7-12-28/h5-9,11-12,14-17,19-22,27,41H,3-4,10,13,18,23-26H2,1-2H3,(H3,38,39).

What are the key properties of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 636.87 g/mol, XLogP of 6.42, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 70159096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).