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

C21H27N5O5S — CID 122355511

IUPAC4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCOCC3)cnn2)CC1
InChIInChI=1S/C21H27N5O5S/c27-32(28,18-2-3-19-20(15-18)31-11-1-10-30-19)26-6-4-25(5-7-26)21-14-17(16-22-23-21)24-8-12-29-13-9-24/h2-3,14-16H,1,4-13H2
InChIKeyAMHWPQPXQPTMRW-UHFFFAOYSA-N
MW461.54 g/mol
LogP0.99
Rot. Bonds4

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

4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine (PubChem CID 122355511) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
PubChem CID122355511
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCOCC3)cnn2)CC1
InChIInChI=1S/C21H27N5O5S/c27-32(28,18-2-3-19-20(15-18)31-11-1-10-30-19)26-6-4-25(5-7-26)21-14-17(16-22-23-21)24-8-12-29-13-9-24/h2-3,14-16H,1,4-13H2
InChIKeyAMHWPQPXQPTMRW-UHFFFAOYSA-N
XLogP0.99
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355504
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342832
4-[5-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 91969055
4-[6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968916
4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968933
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-[6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968934
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
4-[6-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968904
4-[5-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 91969068
4-[5-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 91969049

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine?
The IUPAC name of 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine (CID 122355511) is 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine?
The canonical SMILES for 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCOCC3)cnn2)CC1.
What is the InChIKey of 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine?
The InChIKey is AMHWPQPXQPTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c27-32(28,18-2-3-19-20(15-18)31-11-1-10-30-19)26-6-4-25(5-7-26)21-14-17(16-22-23-21)24-8-12-29-13-9-24/h2-3,14-16H,1,4-13H2.
What are the key properties of 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine?
4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine has a molecular weight of 461.54 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine is sourced from PubChem (CID 122355511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).