[1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C31H34N2O7S — CID 4061967

About [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 4061967) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4061967
• Molecular Formula: C31H34N2O7S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.21
• IUPAC Name: [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)C(C)OC(C)=O)c3)O2)cc1
• InChI: InChI=1S/C31H34N2O7S/c1-19(38-21(3)36)30(37)33-26-6-4-5-24(15-26)31-39-27(16-29(40-31)23-9-7-22(17-34)8-10-23)18-41-28-13-11-25(12-14-28)32-20(2)35/h4-15,19,27,29,31,34H,16-18H2,1-3H3,(H,32,35)(H,33,37)
• InChIKey: VRTARBQEZHLAFI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 4061967) is [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)C(C)OC(C)=O)c3)O2)cc1.

What is the InChIKey of [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is VRTARBQEZHLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-19(38-21(3)36)30(37)33-26-6-4-5-24(15-26)31-39-27(16-29(40-31)23-9-7-22(17-34)8-10-23)18-41-28-13-11-25(12-14-28)32-20(2)35/h4-15,19,27,29,31,34H,16-18H2,1-3H3,(H,32,35)(H,33,37).

What are the key properties of [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 578.69 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4061967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).