2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

C21H25N5O4S — CID 56560616

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)c(C#N)c1CC
InChIInChI=1S/C21H25N5O4S/c1-3-17-18(14-22)21(28)26(23-19(17)4-2)15-20(27)24-10-12-25(13-11-24)31(29,30)16-8-6-5-7-9-16/h5-9H,3-4,10-13,15H2,1-2H3
InChIKeyOVZVGNULQKFVBE-UHFFFAOYSA-N
MW443.53 g/mol
LogP0.77
Rot. Bonds6

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 56560616) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
PubChem CID56560616
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
SMILESCCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)c(C#N)c1CC
InChIInChI=1S/C21H25N5O4S/c1-3-17-18(14-22)21(28)26(23-19(17)4-2)15-20(27)24-10-12-25(13-11-24)31(29,30)16-8-6-5-7-9-16/h5-9H,3-4,10-13,15H2,1-2H3
InChIKeyOVZVGNULQKFVBE-UHFFFAOYSA-N
XLogP0.77
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 18228065
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55838179
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethyl-3-methylquinolin-4-yl)methanone
CID 55339510
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
4-methyl-2-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 29416493
cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
CID 7638405
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 4284998
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile (CID 56560616) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is CCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)c(C#N)c1CC.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is OVZVGNULQKFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-17-18(14-22)21(28)26(23-19(17)4-2)15-20(27)24-10-12-25(13-11-24)31(29,30)16-8-6-5-7-9-16/h5-9H,3-4,10-13,15H2,1-2H3.
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 443.53 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 56560616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).