methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate

C22H16N2O6S — CID 166181647

IUPACmethyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)ccc2o1
InChIInChI=1S/C22H16N2O6S/c1-24-16-7-9-19(14-4-3-5-15(20(14)16)21(24)25)31(27,28)23-13-6-8-17-12(10-13)11-18(30-17)22(26)29-2/h3-11,23H,1-2H3
InChIKeyOYUNTNWDVUJFPB-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.76
Rot. Bonds4

About methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate

methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate (PubChem CID 166181647) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate
PubChem CID166181647
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Namemethyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)ccc2o1
InChIInChI=1S/C22H16N2O6S/c1-24-16-7-9-19(14-4-3-5-15(20(14)16)21(24)25)31(27,28)23-13-6-8-17-12(10-13)11-18(30-17)22(26)29-2/h3-11,23H,1-2H3
InChIKeyOYUNTNWDVUJFPB-UHFFFAOYSA-N
XLogP3.76
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate (CID 166181647) is methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)ccc2o1.
What is the InChIKey of methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate?
The InChIKey is OYUNTNWDVUJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-24-16-7-9-19(14-4-3-5-15(20(14)16)21(24)25)31(27,28)23-13-6-8-17-12(10-13)11-18(30-17)22(26)29-2/h3-11,23H,1-2H3.
What are the key properties of methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate?
methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 166181647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).