N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

C41H60N2O5S — CID 6698317

About N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6698317) has the molecular formula C41H60N2O5S and a molecular weight of 693.01 g/mol. Its IUPAC name is N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6698317
• Molecular Formula: C41H60N2O5S
• Molecular Weight: 693.01 g/mol
• Exact Mass: 692.42
• IUPAC Name: N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C41H60N2O5S/c1-3-5-7-9-11-16-28-43(29-17-12-10-8-6-4-2)32-38-30-40(36-24-22-35(33-44)23-25-36)48-41(47-38)37-26-20-34(21-27-37)31-42-49(45,46)39-18-14-13-15-19-39/h13-15,18-27,38,40-42,44H,3-12,16-17,28-33H2,1-2H3/t38-,40+,41+/m0/s1
• InChIKey: OQYBYGQFYFLPGQ-JOHBJDLISA-N
• XLogP: 9.23
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.01
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6698317) is N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O1.

What is the InChIKey of N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The InChIKey is OQYBYGQFYFLPGQ-JOHBJDLISA-N. The full InChI is InChI=1S/C41H60N2O5S/c1-3-5-7-9-11-16-28-43(29-17-12-10-8-6-4-2)32-38-30-40(36-24-22-35(33-44)23-25-36)48-41(47-38)37-26-20-34(21-27-37)31-42-49(45,46)39-18-14-13-15-19-39/h13-15,18-27,38,40-42,44H,3-12,16-17,28-33H2,1-2H3/t38-,40+,41+/m0/s1.

What are the key properties of N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 693.01 g/mol, XLogP of 9.23, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6698317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).