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

C27H31N4O5S+ — CID 135225804

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

2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide (PubChem CID 135225804) has the molecular formula C27H31N4O5S+ and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
• PubChem CID: 135225804
• Molecular Formula: C27H31N4O5S+
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(OC)[n+](C)n2)C3=O)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-6-37(34,35)19-9-7-18(8-10-19)16-23(32)29-22-15-17(2)25-20(28-22)13-14-27(3,26(25)33)21-11-12-24(36-5)31(4)30-21/h7-12,15H,6,13-14,16H2,1-5H3/p+1
• InChIKey: YSKVXVHFHWGDNH-UHFFFAOYSA-O
• XLogP: 2.68
• TPSA: 119.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?

The IUPAC name of 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) is 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-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-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-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)(c2ccc(OC)[n+](C)n2)C3=O)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?

The InChIKey is YSKVXVHFHWGDNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O5S/c1-6-37(34,35)19-9-7-18(8-10-19)16-23(32)29-22-15-17(2)25-20(28-22)13-14-27(3,26(25)33)21-11-12-24(36-5)31(4)30-21/h7-12,15H,6,13-14,16H2,1-5H3/p+1.

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide?

2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide has a molecular weight of 523.64 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide is sourced from PubChem (CID 135225804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).