3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine

C20H26N6O4S — CID 18584513

IUPAC3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C20H26N6O4S/c1-16-4-2-3-11-25(16)20-10-9-19(21-22-20)23-12-14-24(15-13-23)31(29,30)18-7-5-17(6-8-18)26(27)28/h5-10,16H,2-4,11-15H2,1H3
InChIKeyGSZACQDOKBXMDL-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.27
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine

3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine (PubChem CID 18584513) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine
PubChem CID18584513
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nn1
InChIInChI=1S/C20H26N6O4S/c1-16-4-2-3-11-25(16)20-10-9-19(21-22-20)23-12-14-24(15-13-23)31(29,30)18-7-5-17(6-8-18)26(27)28/h5-10,16H,2-4,11-15H2,1H3
InChIKeyGSZACQDOKBXMDL-UHFFFAOYSA-N
XLogP2.27
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052879
3-(2-methylpiperidin-1-yl)-6-[4-(4-phenoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121053184
3-(2-methylpiperidin-1-yl)-6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]pyridazine
CID 122335925
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053202
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053393
6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-N-pyridin-4-ylpyridazin-3-amine
CID 121065264
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053208
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
(1-methylsulfonylpiperidin-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24583608

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine (CID 18584513) is 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine is CC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nn1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
The InChIKey is GSZACQDOKBXMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-16-4-2-3-11-25(16)20-10-9-19(21-22-20)23-12-14-24(15-13-23)31(29,30)18-7-5-17(6-8-18)26(27)28/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine?
3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine has a molecular weight of 446.53 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyridazine is sourced from PubChem (CID 18584513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).