3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride

C24H31ClN4O6S — CID 14003404

About 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride

3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride (PubChem CID 14003404) has the molecular formula C24H31ClN4O6S and a molecular weight of 539.05 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride
• PubChem CID: 14003404
• Molecular Formula: C24H31ClN4O6S
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride
• SMILES: CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)COc2ccccc2S(C)(=O)=O)cc1.Cl
• InChI: InChI=1S/C24H30N4O6S.ClH/c1-16-13-23(31)27-28-24(16)17-7-9-18(10-8-17)26-22(30)11-12-25-14-19(29)15-34-20-5-3-4-6-21(20)35(2,32)33;/h3-10,16,19,25,29H,11-15H2,1-2H3,(H,26,30)(H,27,31);1H
• InChIKey: MFGDAFDNWJOBRC-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 146.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride?

The IUPAC name of 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride (CID 14003404) is 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride.

What is the SMILES notation for 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride?

The canonical SMILES for 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride is CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)COc2ccccc2S(C)(=O)=O)cc1.Cl.

What is the InChIKey of 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride?

The InChIKey is MFGDAFDNWJOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S.ClH/c1-16-13-23(31)27-28-24(16)17-7-9-18(10-8-17)26-22(30)11-12-25-14-19(29)15-34-20-5-3-4-6-21(20)35(2,32)33;/h3-10,16,19,25,29H,11-15H2,1-2H3,(H,26,30)(H,27,31);1H.

What are the key properties of 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride?

3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride has a molecular weight of 539.05 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 14003404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).