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

C34H30N4O5S — CID 4101240

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

N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (PubChem CID 4101240) has the molecular formula C34H30N4O5S and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 4101240
• Molecular Formula: C34H30N4O5S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.19
• IUPAC Name: N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• SMILES: O=S(=O)(Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1)c1cccc2cccnc12
• InChI: InChI=1S/C34H30N4O5S/c39-21-23-13-15-24(16-14-23)31-19-28(20-38-22-36-29-10-1-2-11-30(29)38)42-34(43-31)26-7-3-9-27(18-26)37-44(40,41)32-12-4-6-25-8-5-17-35-33(25)32/h1-18,22,28,31,34,37,39H,19-21H2
• InChIKey: HOGYIHDLJUINNV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (CID 4101240) is N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

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

The canonical SMILES for N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1)c1cccc2cccnc12.

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

The InChIKey is HOGYIHDLJUINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O5S/c39-21-23-13-15-24(16-14-23)31-19-28(20-38-22-36-29-10-1-2-11-30(29)38)42-34(43-31)26-7-3-9-27(18-26)37-44(40,41)32-12-4-6-25-8-5-17-35-33(25)32/h1-18,22,28,31,34,37,39H,19-21H2.

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

N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide has a molecular weight of 606.70 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 4101240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).