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

C19H15BrFN3O4S — CID 52905743

IUPACN-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C19H15BrFN3O4S/c1-12-2-5-14(6-3-12)29(27,28)18-8-9-19(26)24(23-18)11-17(25)22-16-7-4-13(20)10-15(16)21/h2-10H,11H2,1H3,(H,22,25)
InChIKeyRUHONJIMCBRZAJ-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.92
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 52905743) has the molecular formula C19H15BrFN3O4S and a molecular weight of 480.32 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
PubChem CID52905743
Molecular FormulaC19H15BrFN3O4S
Molecular Weight480.32 g/mol
Exact Mass479.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C19H15BrFN3O4S/c1-12-2-5-14(6-3-12)29(27,28)18-8-9-19(26)24(23-18)11-17(25)22-16-7-4-13(20)10-15(16)21/h2-10H,11H2,1H3,(H,22,25)
InChIKeyRUHONJIMCBRZAJ-UHFFFAOYSA-N
XLogP2.92
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (CID 52905743) is N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccc(Br)cc3F)n2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is RUHONJIMCBRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O4S/c1-12-2-5-14(6-3-12)29(27,28)18-8-9-19(26)24(23-18)11-17(25)22-16-7-4-13(20)10-15(16)21/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide has a molecular weight of 480.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 52905743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).