N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C41H36N4O5S — CID 4227856

About N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 4227856) has the molecular formula C41H36N4O5S and a molecular weight of 696.83 g/mol. Its IUPAC name is N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 4227856
• Molecular Formula: C41H36N4O5S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.24
• IUPAC Name: N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2OC(Cn3cnc4ccccc43)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12
• InChI: InChI=1S/C41H36N4O5S/c46-26-29-17-19-32(20-18-29)40-38(30-8-2-1-3-9-30)36(25-45-27-43-34-12-4-5-13-35(34)45)49-41(50-40)33-21-15-28(16-22-33)24-44-51(47,48)37-14-6-10-31-11-7-23-42-39(31)37/h1-23,27,36,38,40-41,44,46H,24-26H2
• InChIKey: LQZXDXAINKPEEQ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 4227856) is N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCc1ccc(C2OC(Cn3cnc4ccccc43)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12.

What is the InChIKey of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is LQZXDXAINKPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O5S/c46-26-29-17-19-32(20-18-29)40-38(30-8-2-1-3-9-30)36(25-45-27-43-34-12-4-5-13-35(34)45)49-41(50-40)33-21-15-28(16-22-33)24-44-51(47,48)37-14-6-10-31-11-7-23-42-39(31)37/h1-23,27,36,38,40-41,44,46H,24-26H2.

What are the key properties of N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 696.83 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 4227856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).