N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H28N2O6S — CID 122704095

IUPACN-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C28H28N2O6S/c1-4-37(33,34)20-8-5-18(6-9-20)14-25(31)30-24-13-17(2)26-21(29-24)11-12-28(3,27(26)32)19-7-10-22-23(15-19)36-16-35-22/h5-10,13,15H,4,11-12,14,16H2,1-3H3,(H,29,30,31)
InChIKeyBMLHIEYXSSYGEY-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.18
Rot. Bonds6

About N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122704095) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122704095
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC NameN-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C28H28N2O6S/c1-4-37(33,34)20-8-5-18(6-9-20)14-25(31)30-24-13-17(2)26-21(29-24)11-12-28(3,27(26)32)19-7-10-22-23(15-19)36-16-35-22/h5-10,13,15H,4,11-12,14,16H2,1-3H3,(H,29,30,31)
InChIKeyBMLHIEYXSSYGEY-UHFFFAOYSA-N
XLogP4.18
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 122704095) is N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc4c(c2)OCO4)C3=O)cc1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is BMLHIEYXSSYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-4-37(33,34)20-8-5-18(6-9-20)14-25(31)30-24-13-17(2)26-21(29-24)11-12-28(3,27(26)32)19-7-10-22-23(15-19)36-16-35-22/h5-10,13,15H,4,11-12,14,16H2,1-3H3,(H,29,30,31).
What are the key properties of N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 520.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122704095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).