N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C35H32N2O6S — CID 4190033

About N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 4190033) has the molecular formula C35H32N2O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 4190033
• Molecular Formula: C35H32N2O6S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.20
• IUPAC Name: N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)O2)cc1
• InChI: InChI=1S/C35H32N2O6S/c1-22(39)36-27-14-16-29(17-15-27)44-21-28-18-32(25-10-8-24(20-38)9-11-25)43-35(42-28)26-12-6-23(7-13-26)19-37-33(40)30-4-2-3-5-31(30)34(37)41/h2-17,28,32,35,38H,18-21H2,1H3,(H,36,39)
• InChIKey: RFOWCOGWTJDGGG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 4190033) is N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)O2)cc1.

What is the InChIKey of N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The InChIKey is RFOWCOGWTJDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6S/c1-22(39)36-27-14-16-29(17-15-27)44-21-28-18-32(25-10-8-24(20-38)9-11-25)43-35(42-28)26-12-6-23(7-13-26)19-37-33(40)30-4-2-3-5-31(30)34(37)41/h2-17,28,32,35,38H,18-21H2,1H3,(H,36,39).

What are the key properties of N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 608.72 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 4190033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).