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

C39H44N2O5S — CID 5143524

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

N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 5143524) has the molecular formula C39H44N2O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 5143524
• Molecular Formula: C39H44N2O5S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O1)C1CCCC1
• InChI: InChI=1S/C39H44N2O5S/c1-2-24-41(34-11-7-8-12-34)27-35-25-38(31-18-16-29(28-42)17-19-31)46-39(45-35)32-22-20-30(21-23-32)37-15-9-6-10-33(37)26-40-47(43,44)36-13-4-3-5-14-36/h2-6,9-10,13-23,34-35,38-40,42H,1,7-8,11-12,24-28H2
• InChIKey: YSTYAYJRCLAQPR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	7.30
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-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 5143524) is N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O1)C1CCCC1.

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

The InChIKey is YSTYAYJRCLAQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O5S/c1-2-24-41(34-11-7-8-12-34)27-35-25-38(31-18-16-29(28-42)17-19-31)46-39(45-35)32-22-20-30(21-23-32)37-15-9-6-10-33(37)26-40-47(43,44)36-13-4-3-5-14-36/h2-6,9-10,13-23,34-35,38-40,42H,1,7-8,11-12,24-28H2.

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

N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 652.86 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 5143524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).