4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

C35H38N6O2S — CID 22621820

About 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 22621820) has the molecular formula C35H38N6O2S and a molecular weight of 606.80 g/mol. Its IUPAC name is 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• PubChem CID: 22621820
• Molecular Formula: C35H38N6O2S
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.28
• IUPAC Name: 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CC4CCN(Cc5ccccc5)C4)S(=O)(=O)c4ccccc4)ccc3n2C)cc1
• InChI: InChI=1S/C35H38N6O2S/c1-39-33-18-17-30(22-32(33)38-34(39)19-14-26-12-15-29(16-13-26)35(36)37)41(44(42,43)31-10-6-3-7-11-31)25-28-20-21-40(24-28)23-27-8-4-2-5-9-27/h2-13,15-18,22,28H,14,19-21,23-25H2,1H3,(H3,36,37)
• InChIKey: GJOOSVHQYAFAHC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	5.36
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-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 22621820) is 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CC4CCN(Cc5ccccc5)C4)S(=O)(=O)c4ccccc4)ccc3n2C)cc1.

What is the InChIKey of 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The InChIKey is GJOOSVHQYAFAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O2S/c1-39-33-18-17-30(22-32(33)38-34(39)19-14-26-12-15-29(16-13-26)35(36)37)41(44(42,43)31-10-6-3-7-11-31)25-28-20-21-40(24-28)23-27-8-4-2-5-9-27/h2-13,15-18,22,28H,14,19-21,23-25H2,1H3,(H3,36,37).

What are the key properties of 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 606.80 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 22621820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).