3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide

C21H21N3O5S — CID 121034025

IUPAC3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(C)=O)c3)n2)cc1
InChIInChI=1S/C21H21N3O5S/c1-15(25)17-4-3-5-19(14-17)30(27,28)22-12-13-24-21(26)11-10-20(23-24)16-6-8-18(29-2)9-7-16/h3-11,14,22H,12-13H2,1-2H3
InChIKeyAOWDHKHVFQMWKG-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.10
Rot. Bonds8

About 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide

3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 121034025) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
PubChem CID121034025
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(C)=O)c3)n2)cc1
InChIInChI=1S/C21H21N3O5S/c1-15(25)17-4-3-5-19(14-17)30(27,28)22-12-13-24-21(26)11-10-20(23-24)16-6-8-18(29-2)9-7-16/h3-11,14,22H,12-13H2,1-2H3
InChIKeyAOWDHKHVFQMWKG-UHFFFAOYSA-N
XLogP2.10
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41241369
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16826007
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 41241586
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 16820346
3-chloro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 20932408
3-acetyl-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 90588145
3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 41241532
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3,5-difluorobenzenesulfonamide
CID 121034045
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide (CID 121034025) is 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide is COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(C)=O)c3)n2)cc1.
What is the InChIKey of 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is AOWDHKHVFQMWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-15(25)17-4-3-5-19(14-17)30(27,28)22-12-13-24-21(26)11-10-20(23-24)16-6-8-18(29-2)9-7-16/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide?
3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 121034025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).