N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

C24H18BrN3O2S — CID 46323885

IUPACN-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESCc1ccc(Sc2ccc(=O)n(-c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)n2)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-16-2-12-21(13-3-16)31-22-14-15-23(29)28(27-22)20-10-4-17(5-11-20)24(30)26-19-8-6-18(25)7-9-19/h2-15H,1H3,(H,26,30)
InChIKeyUCZYPOITOOYYSG-UHFFFAOYSA-N
MW492.40 g/mol
LogP5.71
Rot. Bonds5

About N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (PubChem CID 46323885) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
PubChem CID46323885
Molecular FormulaC24H18BrN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.03
IUPAC NameN-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESCc1ccc(Sc2ccc(=O)n(-c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)n2)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-16-2-12-21(13-3-16)31-22-14-15-23(29)28(27-22)20-10-4-17(5-11-20)24(30)26-19-8-6-18(25)7-9-19/h2-15H,1H3,(H,26,30)
InChIKeyUCZYPOITOOYYSG-UHFFFAOYSA-N
XLogP5.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (CID 46323885) is N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is Cc1ccc(Sc2ccc(=O)n(-c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)n2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The InChIKey is UCZYPOITOOYYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-16-2-12-21(13-3-16)31-22-14-15-23(29)28(27-22)20-10-4-17(5-11-20)24(30)26-19-8-6-18(25)7-9-19/h2-15H,1H3,(H,26,30).
What are the key properties of N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide has a molecular weight of 492.40 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is sourced from PubChem (CID 46323885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).