2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

C19H16BrN3O4S — CID 30849545

IUPAC2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)Cn2nc(S(=O)(=O)c3ccccc3)ccc2=O)ccc1Br
InChIInChI=1S/C19H16BrN3O4S/c1-13-11-14(7-8-16(13)20)21-17(24)12-23-19(25)10-9-18(22-23)28(26,27)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,24)
InChIKeyPWRVXTXAHXZDGF-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 30849545) has the molecular formula C19H16BrN3O4S and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID30849545
Molecular FormulaC19H16BrN3O4S
Molecular Weight462.33 g/mol
Exact Mass461.00
IUPAC Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)Cn2nc(S(=O)(=O)c3ccccc3)ccc2=O)ccc1Br
InChIInChI=1S/C19H16BrN3O4S/c1-13-11-14(7-8-16(13)20)21-17(24)12-23-19(25)10-9-18(22-23)28(26,27)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,24)
InChIKeyPWRVXTXAHXZDGF-UHFFFAOYSA-N
XLogP2.79
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (CID 30849545) is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)Cn2nc(S(=O)(=O)c3ccccc3)ccc2=O)ccc1Br.
What is the InChIKey of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is PWRVXTXAHXZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4S/c1-13-11-14(7-8-16(13)20)21-17(24)12-23-19(25)10-9-18(22-23)28(26,27)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,24).
What are the key properties of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?
2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 462.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 30849545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).