5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile

C19H24N5O3S+ — CID 9235291

IUPAC5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c(C)c(C#N)c3=O)CC2)cc1
InChIInChI=1S/C19H23N5O3S/c1-14-4-6-17(7-5-14)28(26,27)23-10-8-22(9-11-23)13-24-19(25)18(12-20)15(2)16(3)21-24/h4-7H,8-11,13H2,1-3H3/p+1
InChIKeyVNBYHOYBVAAIGQ-UHFFFAOYSA-O
MW402.50 g/mol
LogP-0.41
Rot. Bonds4

About 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile

5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 9235291) has the molecular formula C19H24N5O3S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile
PubChem CID9235291
Molecular FormulaC19H24N5O3S+
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c(C)c(C#N)c3=O)CC2)cc1
InChIInChI=1S/C19H23N5O3S/c1-14-4-6-17(7-5-14)28(26,27)23-10-8-22(9-11-23)13-24-19(25)18(12-20)15(2)16(3)21-24/h4-7H,8-11,13H2,1-3H3/p+1
InChIKeyVNBYHOYBVAAIGQ-UHFFFAOYSA-O
XLogP-0.41
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 2641596
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9241601
1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
CID 8008676
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17371555
5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 2672035
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692054
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile (CID 9235291) is 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile is Cc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c(C)c(C#N)c3=O)CC2)cc1.
What is the InChIKey of 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is VNBYHOYBVAAIGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N5O3S/c1-14-4-6-17(7-5-14)28(26,27)23-10-8-22(9-11-23)13-24-19(25)18(12-20)15(2)16(3)21-24/h4-7H,8-11,13H2,1-3H3/p+1.
What are the key properties of 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile?
5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9235291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).