methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

C24H23NO5S — CID 2486142

IUPACmethyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12
InChIInChI=1S/C24H23NO5S/c1-13-10-14(2)23(15(3)11-13)31(27,28)25-20-12-19-21(24(26)29-5)16(4)30-22(19)18-9-7-6-8-17(18)20/h6-12,25H,1-5H3
InChIKeyZADWJPQMSQSWBU-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.41
Rot. Bonds4

About methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 2486142) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
PubChem CID2486142
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12
InChIInChI=1S/C24H23NO5S/c1-13-10-14(2)23(15(3)11-13)31(27,28)25-20-12-19-21(24(26)29-5)16(4)30-22(19)18-9-7-6-8-17(18)20/h6-12,25H,1-5H3
InChIKeyZADWJPQMSQSWBU-UHFFFAOYSA-N
XLogP5.41
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (CID 2486142) is methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc12.
What is the InChIKey of methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is ZADWJPQMSQSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-13-10-14(2)23(15(3)11-13)31(27,28)25-20-12-19-21(24(26)29-5)16(4)30-22(19)18-9-7-6-8-17(18)20/h6-12,25H,1-5H3.
What are the key properties of methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 2486142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).