3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine

C22H30N6O4S — CID 122336539

IUPAC3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
SMILESCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nn2)CC1
InChIInChI=1S/C22H30N6O4S/c1-25-7-9-26(10-8-25)21-5-6-22(24-23-21)27-11-13-28(14-12-27)33(29,30)18-3-4-19-20(17-18)32-16-2-15-31-19/h3-6,17H,2,7-16H2,1H3
InChIKeyMPEPPGCTXJCSDH-UHFFFAOYSA-N
MW474.59 g/mol
LogP0.90
Rot. Bonds4

About 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine

3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine (PubChem CID 122336539) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
PubChem CID122336539
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
SMILESCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nn2)CC1
InChIInChI=1S/C22H30N6O4S/c1-25-7-9-26(10-8-25)21-5-6-22(24-23-21)27-11-13-28(14-12-27)33(29,30)18-3-4-19-20(17-18)32-16-2-15-31-19/h3-6,17H,2,7-16H2,1H3
InChIKeyMPEPPGCTXJCSDH-UHFFFAOYSA-N
XLogP0.90
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342832
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355511
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridazin-3-amine
CID 122335661
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine?
The IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine (CID 122336539) is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine is CN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)nn2)CC1.
What is the InChIKey of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine?
The InChIKey is MPEPPGCTXJCSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-25-7-9-26(10-8-25)21-5-6-22(24-23-21)27-11-13-28(14-12-27)33(29,30)18-3-4-19-20(17-18)32-16-2-15-31-19/h3-6,17H,2,7-16H2,1H3.
What are the key properties of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine?
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine has a molecular weight of 474.59 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine is sourced from PubChem (CID 122336539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).