N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C32H35N3O5S — CID 4202525

About N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 4202525) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 4202525
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O1
• InChI: InChI=1S/C32H35N3O5S/c1-3-18-35(2)21-28-19-29(25-13-11-24(22-36)12-14-25)40-32(39-28)27-15-9-23(10-16-27)20-34-41(37,38)30-8-4-6-26-7-5-17-33-31(26)30/h3-17,28-29,32,34,36H,1,18-22H2,2H3
• InChIKey: KMNIQQOQLMHWGM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 4202525) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O1.

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

The InChIKey is KMNIQQOQLMHWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-3-18-35(2)21-28-19-29(25-13-11-24(22-36)12-14-25)40-32(39-28)27-15-9-23(10-16-27)20-34-41(37,38)30-8-4-6-26-7-5-17-33-31(26)30/h3-17,28-29,32,34,36H,1,18-22H2,2H3.

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 573.72 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 4202525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).