8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide

C28H23N3O6S — CID 163862086

IUPAC8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(COc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)N=O)c23)cc1
InChIInChI=1S/C28H23N3O6S/c1-16-8-13-24(36-15-18-9-11-19(12-10-18)38(34,35)29-3)25-21(28(32)31-33)14-22(30-26(16)25)27-17(2)20-6-4-5-7-23(20)37-27/h4-14,29H,15H2,1-3H3
InChIKeyPDKZDNFFRMFVSD-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.66
Rot. Bonds7

About 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide (PubChem CID 163862086) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide
PubChem CID163862086
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Name8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(COc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)N=O)c23)cc1
InChIInChI=1S/C28H23N3O6S/c1-16-8-13-24(36-15-18-9-11-19(12-10-18)38(34,35)29-3)25-21(28(32)31-33)14-22(30-26(16)25)27-17(2)20-6-4-5-7-23(20)37-27/h4-14,29H,15H2,1-3H3
InChIKeyPDKZDNFFRMFVSD-UHFFFAOYSA-N
XLogP5.66
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide (CID 163862086) is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide is CNS(=O)(=O)c1ccc(COc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)N=O)c23)cc1.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide?
The InChIKey is PDKZDNFFRMFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-16-8-13-24(36-15-18-9-11-19(12-10-18)38(34,35)29-3)25-21(28(32)31-33)14-22(30-26(16)25)27-17(2)20-6-4-5-7-23(20)37-27/h4-14,29H,15H2,1-3H3.
What are the key properties of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide?
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[4-(methylsulfamoyl)phenyl]methoxy]-N-oxoquinoline-4-carboxamide is sourced from PubChem (CID 163862086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).