3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine

C21H28N8O6S — CID 121038128

IUPAC3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)CC3)nn2)CC1
InChIInChI=1S/C21H28N8O6S/c1-3-24-6-8-25(9-7-24)20-4-5-21(23-22-20)26-10-12-27(13-11-26)36(34,35)17-14-18(28(30)31)16(2)19(15-17)29(32)33/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyAVQZNESQDUFEPE-UHFFFAOYSA-N
MW520.57 g/mol
LogP1.25
Rot. Bonds7

About 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine

3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine (PubChem CID 121038128) has the molecular formula C21H28N8O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
PubChem CID121038128
Molecular FormulaC21H28N8O6S
Molecular Weight520.57 g/mol
Exact Mass520.19
IUPAC Name3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)CC3)nn2)CC1
InChIInChI=1S/C21H28N8O6S/c1-3-24-6-8-25(9-7-24)20-4-5-21(23-22-20)26-10-12-27(13-11-26)36(34,35)17-14-18(28(30)31)16(2)19(15-17)29(32)33/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyAVQZNESQDUFEPE-UHFFFAOYSA-N
XLogP1.25
TPSA159.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279758
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
3-(4-ethylpiperazin-1-yl)-6-(4-ethylsulfonylpiperazin-1-yl)pyridazine
CID 121038125
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 28533169
4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 121072515
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
3-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341348
2-[4-[6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121052957
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341388

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine (CID 121038128) is 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine is CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)CC3)nn2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The InChIKey is AVQZNESQDUFEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O6S/c1-3-24-6-8-25(9-7-24)20-4-5-21(23-22-20)26-10-12-27(13-11-26)36(34,35)17-14-18(28(30)31)16(2)19(15-17)29(32)33/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine has a molecular weight of 520.57 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine is sourced from PubChem (CID 121038128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).