N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C34H36N2O5S — CID 5188647

About N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 5188647) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 5188647
• Molecular Formula: C34H36N2O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C=CCN(C)CC1OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC(c2ccc(CO)cc2)C1c1ccccc1
• InChI: InChI=1S/C34H36N2O5S/c1-3-21-36(2)23-31-32(26-11-6-4-7-12-26)33(27-19-17-25(24-37)18-20-27)41-34(40-31)28-13-10-14-29(22-28)35-42(38,39)30-15-8-5-9-16-30/h3-20,22,31-35,37H,1,21,23-24H2,2H3
• InChIKey: RJFBDDRCOIFMQP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 5188647) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C=CCN(C)CC1OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC(c2ccc(CO)cc2)C1c1ccccc1.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The InChIKey is RJFBDDRCOIFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-3-21-36(2)23-31-32(26-11-6-4-7-12-26)33(27-19-17-25(24-37)18-20-27)41-34(40-31)28-13-10-14-29(22-28)35-42(38,39)30-15-8-5-9-16-30/h3-20,22,31-35,37H,1,21,23-24H2,2H3.

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 584.74 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 5188647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).