2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide

C25H22N2O6S — CID 2136643

IUPAC2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccccc3)c2cc1OC
InChIInChI=1S/C25H22N2O6S/c1-32-21-13-19-20(14-22(21)33-2)27(16-24(28)26-17-9-5-3-6-10-17)15-23(25(19)29)34(30,31)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,28)
InChIKeyCUFSFMCTRRTWKM-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.49
Rot. Bonds7

About 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide

2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide (PubChem CID 2136643) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide
PubChem CID2136643
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccccc3)c2cc1OC
InChIInChI=1S/C25H22N2O6S/c1-32-21-13-19-20(14-22(21)33-2)27(16-24(28)26-17-9-5-3-6-10-17)15-23(25(19)29)34(30,31)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,28)
InChIKeyCUFSFMCTRRTWKM-UHFFFAOYSA-N
XLogP3.49
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide (CID 2136643) is 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide is COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccccc3)c2cc1OC.
What is the InChIKey of 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide?
The InChIKey is CUFSFMCTRRTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-32-21-13-19-20(14-22(21)33-2)27(16-24(28)26-17-9-5-3-6-10-17)15-23(25(19)29)34(30,31)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,26,28).
What are the key properties of 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide?
2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide has a molecular weight of 478.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 2136643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).