methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate

C26H23N3O6S — CID 90333224

IUPACmethyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cncc(COS(=O)(=O)c4ccc(C)cc4)c3)ccc2=O)c1
InChIInChI=1S/C26H23N3O6S/c1-18-6-8-23(9-7-18)36(32,33)35-17-20-13-22(15-27-14-20)24-10-11-25(30)29(28-24)16-19-4-3-5-21(12-19)26(31)34-2/h3-15H,16-17H2,1-2H3
InChIKeyATQCKDAANXKXGA-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.35
Rot. Bonds8

About methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate

methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate (PubChem CID 90333224) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
PubChem CID90333224
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Namemethyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3cncc(COS(=O)(=O)c4ccc(C)cc4)c3)ccc2=O)c1
InChIInChI=1S/C26H23N3O6S/c1-18-6-8-23(9-7-18)36(32,33)35-17-20-13-22(15-27-14-20)24-10-11-25(30)29(28-24)16-19-4-3-5-21(12-19)26(31)34-2/h3-15H,16-17H2,1-2H3
InChIKeyATQCKDAANXKXGA-UHFFFAOYSA-N
XLogP3.35
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate (CID 90333224) is methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3cncc(COS(=O)(=O)c4ccc(C)cc4)c3)ccc2=O)c1.
What is the InChIKey of methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The InChIKey is ATQCKDAANXKXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-18-6-8-23(9-7-18)36(32,33)35-17-20-13-22(15-27-14-20)24-10-11-25(30)29(28-24)16-19-4-3-5-21(12-19)26(31)34-2/h3-15H,16-17H2,1-2H3.
What are the key properties of methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate?
methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate has a molecular weight of 505.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[5-[(4-methylphenyl)sulfonyloxymethyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 90333224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).