2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride

C36H48ClN5O5S — CID 18464497

About 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride

2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride (PubChem CID 18464497) has the molecular formula C36H48ClN5O5S and a molecular weight of 698.33 g/mol. Its IUPAC name is 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride
• PubChem CID: 18464497
• Molecular Formula: C36H48ClN5O5S
• Molecular Weight: 698.33 g/mol
• Exact Mass: 697.31
• IUPAC Name: 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride
• SMILES: CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)CC2)nc2ccccc21.Cl
• InChI: InChI=1S/C36H47N5O5S.ClH/c1-4-46-26-25-41-32-14-9-8-13-31(32)37-35(41)39-20-10-19-38(23-24-39)21-17-36(29-11-6-5-7-12-29)18-22-40(28-36)47(42,43)34-27-30(44-2)15-16-33(34)45-3;/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3;1H
• InChIKey: IPAKYGKUGJYXKW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.33
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride?

The IUPAC name of 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride (CID 18464497) is 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride.

What is the SMILES notation for 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride?

The canonical SMILES for 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride is CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)CC2)nc2ccccc21.Cl.

What is the InChIKey of 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride?

The InChIKey is IPAKYGKUGJYXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5S.ClH/c1-4-46-26-25-41-32-14-9-8-13-31(32)37-35(41)39-20-10-19-38(23-24-39)21-17-36(29-11-6-5-7-12-29)18-22-40(28-36)47(42,43)34-27-30(44-2)15-16-33(34)45-3;/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3;1H.

What are the key properties of 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride?

2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride has a molecular weight of 698.33 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-(2,5-dimethoxyphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]ethyl]-1,4-diazepan-1-yl]-1-(2-ethoxyethyl)benzimidazole;hydrochloride is sourced from PubChem (CID 18464497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).