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

C38H46N6O2S — CID 18473753

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

4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 18473753) has the molecular formula C38H46N6O2S and a molecular weight of 650.89 g/mol. Its IUPAC name is 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• PubChem CID: 18473753
• Molecular Formula: C38H46N6O2S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.34
• IUPAC Name: 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4cccc(C(C)(C)c5ccccc5)c4)ccc3n2C)cc1
• InChI: InChI=1S/C38H46N6O2S/c1-6-43(7-2)24-25-44(47(45,46)33-15-11-14-31(26-33)38(3,4)30-12-9-8-10-13-30)32-21-22-35-34(27-32)41-36(42(35)5)23-18-28-16-19-29(20-17-28)37(39)40/h8-17,19-22,26-27H,6-7,18,23-25H2,1-5H3,(H3,39,40)
• InChIKey: VQGKCAIYEVESIL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 18473753) is 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

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

The canonical SMILES for 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4cccc(C(C)(C)c5ccccc5)c4)ccc3n2C)cc1.

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

The InChIKey is VQGKCAIYEVESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O2S/c1-6-43(7-2)24-25-44(47(45,46)33-15-11-14-31(26-33)38(3,4)30-12-9-8-10-13-30)32-21-22-35-34(27-32)41-36(42(35)5)23-18-28-16-19-29(20-17-28)37(39)40/h8-17,19-22,26-27H,6-7,18,23-25H2,1-5H3,(H3,39,40).

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

4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 650.89 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 18473753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).