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

C21H21N3O4S — CID 52905744

IUPACN-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(C)cc3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-3-7-17(8-4-15)13-22-19(25)14-24-21(26)12-11-20(23-24)29(27,28)18-9-5-16(2)6-10-18/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyKZKFMGGYBGKUIX-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.01
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (PubChem CID 52905744) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
PubChem CID52905744
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(C)cc3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-3-7-17(8-4-15)13-22-19(25)14-24-21(26)12-11-20(23-24)29(27,28)18-9-5-16(2)6-10-18/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyKZKFMGGYBGKUIX-UHFFFAOYSA-N
XLogP2.01
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide (CID 52905744) is N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is Cc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(C)cc3)ccc2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
The InChIKey is KZKFMGGYBGKUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15-3-7-17(8-4-15)13-22-19(25)14-24-21(26)12-11-20(23-24)29(27,28)18-9-5-16(2)6-10-18/h3-12H,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide?
N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 52905744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).