N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide

C21H20BrN3O2S — CID 46383917

IUPACN-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(C)c1ccc(-n2nc(SCC(=O)Nc3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-14(2)15-3-9-18(10-4-15)25-21(27)12-11-20(24-25)28-13-19(26)23-17-7-5-16(22)6-8-17/h3-12,14H,13H2,1-2H3,(H,23,26)
InChIKeyCYVJIPNVUAEEKJ-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.85
Rot. Bonds6

About N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 46383917) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID46383917
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC NameN-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(C)c1ccc(-n2nc(SCC(=O)Nc3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C21H20BrN3O2S/c1-14(2)15-3-9-18(10-4-15)25-21(27)12-11-20(24-25)28-13-19(26)23-17-7-5-16(22)6-8-17/h3-12,14H,13H2,1-2H3,(H,23,26)
InChIKeyCYVJIPNVUAEEKJ-UHFFFAOYSA-N
XLogP4.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20972759
N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383829
N-(3,4-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383831
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1419762
2-[6-(4-piperidin-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 43936741
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
N-(4-bromophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381525
N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323885

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide (CID 46383917) is N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide is CC(C)c1ccc(-n2nc(SCC(=O)Nc3ccc(Br)cc3)ccc2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is CYVJIPNVUAEEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-14(2)15-3-9-18(10-4-15)25-21(27)12-11-20(24-25)28-13-19(26)23-17-7-5-16(22)6-8-17/h3-12,14H,13H2,1-2H3,(H,23,26).
What are the key properties of N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 458.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 46383917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).