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

C18H13BrFN3O4S — CID 30849542

IUPAC2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H13BrFN3O4S/c19-12-6-7-15(14(20)10-12)21-16(24)11-23-18(25)9-8-17(22-23)28(26,27)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24)
InChIKeyBZCJSUYXLBVECB-UHFFFAOYSA-N
MW466.29 g/mol
LogP2.62
Rot. Bonds5

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

2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 30849542) has the molecular formula C18H13BrFN3O4S and a molecular weight of 466.29 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID30849542
Molecular FormulaC18H13BrFN3O4S
Molecular Weight466.29 g/mol
Exact Mass464.98
IUPAC Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H13BrFN3O4S/c19-12-6-7-15(14(20)10-12)21-16(24)11-23-18(25)9-8-17(22-23)28(26,27)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24)
InChIKeyBZCJSUYXLBVECB-UHFFFAOYSA-N
XLogP2.62
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 52.62
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-2-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 30849542) is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide is O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is BZCJSUYXLBVECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O4S/c19-12-6-7-15(14(20)10-12)21-16(24)11-23-18(25)9-8-17(22-23)28(26,27)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24).
What are the key properties of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 466.29 g/mol, XLogP of 2.62, 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-2-fluorophenyl)acetamide is sourced from PubChem (CID 30849542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).