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

C27H30N4O5S — CID 122704128

IUPAC2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cc(C)c(OC)nn2)C3=O)cc1
InChIInChI=1S/C27H30N4O5S/c1-6-37(34,35)19-9-7-18(8-10-19)15-23(32)29-22-14-16(2)24-20(28-22)11-12-27(4,25(24)33)21-13-17(3)26(36-5)31-30-21/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29,32)
InChIKeyKRHZOEXADVAMME-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.56
Rot. Bonds7

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

2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide (PubChem CID 122704128) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
PubChem CID122704128
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cc(C)c(OC)nn2)C3=O)cc1
InChIInChI=1S/C27H30N4O5S/c1-6-37(34,35)19-9-7-18(8-10-19)15-23(32)29-22-14-16(2)24-20(28-22)11-12-27(4,25(24)33)21-13-17(3)26(36-5)31-30-21/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29,32)
InChIKeyKRHZOEXADVAMME-UHFFFAOYSA-N
XLogP3.56
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 135225804
N-[6-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704060
N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135228577
N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704013
N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704143
N-[4,6-dimethyl-6-(4-methyl-2-oxo-1H-pyridin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfinylphenyl)acetamide
CID 156569113
2-(4-ethylsulfonylphenyl)-N-(6-methyl-5-oxo-6-pyrazol-1-yl-7,8-dihydroquinolin-2-yl)acetamide
CID 122704123
2-(4-ethylsulfonylphenyl)-N-[6-(3-fluoro-2-methylimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704114
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 118143436
6-[6-[3-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]amino]-2-oxoethyl]phenyl]sulfonylpropyl]-2-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-6-methyl-5-oxo-7,8-dihydroquinoline-2-carboxamide
CID 170605279
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18587083
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 118145052

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide (CID 122704128) is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2cc(C)c(OC)nn2)C3=O)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
The InChIKey is KRHZOEXADVAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-6-37(34,35)19-9-7-18(8-10-19)15-23(32)29-22-14-16(2)24-20(28-22)11-12-27(4,25(24)33)21-13-17(3)26(36-5)31-30-21/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide is sourced from PubChem (CID 122704128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).