4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

C25H20ClN3O2S — CID 92869424

IUPAC4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1)c1ccccc1
InChIInChI=1S/C25H20ClN3O2S/c1-17(18-5-3-2-4-6-18)27-25(31)19-7-11-21(12-8-19)29-24(30)16-15-23(28-29)32-22-13-9-20(26)10-14-22/h2-17H,1H3,(H,27,31)/t17-/m1/s1
InChIKeySGXXIRKWHOMMMW-QGZVFWFLSA-N
MW461.97 g/mol
LogP5.53
Rot. Bonds6

About 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide

4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 92869424) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID92869424
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1)c1ccccc1
InChIInChI=1S/C25H20ClN3O2S/c1-17(18-5-3-2-4-6-18)27-25(31)19-7-11-21(12-8-19)29-24(30)16-15-23(28-29)32-22-13-9-20(26)10-14-22/h2-17H,1H3,(H,27,31)/t17-/m1/s1
InChIKeySGXXIRKWHOMMMW-QGZVFWFLSA-N
XLogP5.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 92869440
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-(3-methylphenyl)benzamide
CID 46323783
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-(3-methylsulfanylphenyl)benzamide
CID 46323762
4-(4-methyl-1-oxophthalazin-2-yl)-N-[(1R)-1-phenylethyl]benzamide
CID 7335407
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
N-(2-fluorophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323826
N-benzyl-4-[3-(4-methoxyphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323693
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7414159
4-chloro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585280
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 92717279
N-[1-(4-chlorophenyl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 18275042
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 92869424) is 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is SGXXIRKWHOMMMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-17(18-5-3-2-4-6-18)27-25(31)19-7-11-21(12-8-19)29-24(30)16-15-23(28-29)32-22-13-9-20(26)10-14-22/h2-17H,1H3,(H,27,31)/t17-/m1/s1.
What are the key properties of 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide?
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 461.97 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 92869424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).