[2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate

C23H28N2O9S — CID 22596209

About [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate

[2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate (PubChem CID 22596209) has the molecular formula C23H28N2O9S and a molecular weight of 508.55 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
• PubChem CID: 22596209
• Molecular Formula: C23H28N2O9S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.15
• IUPAC Name: [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C(COC(C)=O)C(=O)NO)c(C)c1C
• InChI: InChI=1S/C23H28N2O9S/c1-13-8-20(31-5)14(2)15(3)22(13)35(29,30)25(18(23(27)24-28)11-32-16(4)26)10-17-6-7-19-21(9-17)34-12-33-19/h6-9,18,28H,10-12H2,1-5H3,(H,24,27)
• InChIKey: HLVUCOFCNSJSPE-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?

The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate (CID 22596209) is [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate.

What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?

The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate is COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C(COC(C)=O)C(=O)NO)c(C)c1C.

What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?

The InChIKey is HLVUCOFCNSJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O9S/c1-13-8-20(31-5)14(2)15(3)22(13)35(29,30)25(18(23(27)24-28)11-32-16(4)26)10-17-6-7-19-21(9-17)34-12-33-19/h6-9,18,28H,10-12H2,1-5H3,(H,24,27).

What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate?

[2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate has a molecular weight of 508.55 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl] acetate is sourced from PubChem (CID 22596209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).