2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C20H18BrN3O4S — CID 53073462

IUPAC2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C20H18BrN3O4S/c1-14-2-4-15(5-3-14)12-22-18(25)13-24-20(26)11-10-19(23-24)29(27,28)17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyYXQOMFRHLWAIBZ-UHFFFAOYSA-N
MW476.35 g/mol
LogP2.46
Rot. Bonds6

About 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 53073462) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53073462
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C20H18BrN3O4S/c1-14-2-4-15(5-3-14)12-22-18(25)13-24-20(26)11-10-19(23-24)29(27,28)17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyYXQOMFRHLWAIBZ-UHFFFAOYSA-N
XLogP2.46
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 53073462) is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(Br)cc3)ccc2=O)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YXQOMFRHLWAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-14-2-4-15(5-3-14)12-22-18(25)13-24-20(26)11-10-19(23-24)29(27,28)17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,25).
What are the key properties of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 476.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).