2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione

C20H22N2O7S — CID 144900904

IUPAC2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione
SMILESCOC(C)(O)c1oc2c(c1S(=O)(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22N2O7S/c1-20(25,28-3)19-18(30(26,27)22-10-8-21(2)9-11-22)14-15(23)12-6-4-5-7-13(12)16(24)17(14)29-19/h4-7,25H,8-11H2,1-3H3
InChIKeyZLKXVAZVBCZDAY-UHFFFAOYSA-N
MW434.47 g/mol
LogP0.80
Rot. Bonds4

About 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione

2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 144900904) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione
PubChem CID144900904
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione
SMILESCOC(C)(O)c1oc2c(c1S(=O)(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22N2O7S/c1-20(25,28-3)19-18(30(26,27)22-10-8-21(2)9-11-22)14-15(23)12-6-4-5-7-13(12)16(24)17(14)29-19/h4-7,25H,8-11H2,1-3H3
InChIKeyZLKXVAZVBCZDAY-UHFFFAOYSA-N
XLogP0.80
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione (CID 144900904) is 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione is COC(C)(O)c1oc2c(c1S(=O)(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is ZLKXVAZVBCZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-20(25,28-3)19-18(30(26,27)22-10-8-21(2)9-11-22)14-15(23)12-6-4-5-7-13(12)16(24)17(14)29-19/h4-7,25H,8-11H2,1-3H3.
What are the key properties of 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione?
2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 434.47 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 144900904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).