N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C40H38N2O5S — CID 4072744

About N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 4072744) has the molecular formula C40H38N2O5S and a molecular weight of 658.82 g/mol. Its IUPAC name is N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 4072744
• Molecular Formula: C40H38N2O5S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.25
• IUPAC Name: N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: CN(Cc1c2ccccc2cc2ccccc12)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O1
• InChI: InChI=1S/C40H38N2O5S/c1-42(26-38-36-16-7-5-10-30(36)22-31-11-6-8-17-37(31)38)25-34-24-39(29-20-18-28(27-43)19-21-29)47-40(46-34)32-12-9-13-33(23-32)41-48(44,45)35-14-3-2-4-15-35/h2-23,34,39-41,43H,24-27H2,1H3
• InChIKey: KZDCWYXSGOKDAA-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 4072744) is N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is CN(Cc1c2ccccc2cc2ccccc12)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O1.

What is the InChIKey of N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The InChIKey is KZDCWYXSGOKDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O5S/c1-42(26-38-36-16-7-5-10-30(36)22-31-11-6-8-17-37(31)38)25-34-24-39(29-20-18-28(27-43)19-21-29)47-40(46-34)32-12-9-13-33(23-32)41-48(44,45)35-14-3-2-4-15-35/h2-23,34,39-41,43H,24-27H2,1H3.

What are the key properties of N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 658.82 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).