5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline

C21H20N4O6S — CID 25409887

IUPAC5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccncc12
InChIInChI=1S/C21H20N4O6S/c26-25(27)19-3-2-18(16-5-6-22-14-17(16)19)23-7-9-24(10-8-23)32(28,29)15-1-4-20-21(13-15)31-12-11-30-20/h1-6,13-14H,7-12H2
InChIKeyMAQFACAALCMMMI-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.43
Rot. Bonds4

About 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline

5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline (PubChem CID 25409887) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
PubChem CID25409887
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccncc12
InChIInChI=1S/C21H20N4O6S/c26-25(27)19-3-2-18(16-5-6-22-14-17(16)19)23-7-9-24(10-8-23)32(28,29)15-1-4-20-21(13-15)31-12-11-30-20/h1-6,13-14H,7-12H2
InChIKeyMAQFACAALCMMMI-UHFFFAOYSA-N
XLogP2.43
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.43
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

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26541812
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 17447833
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline (CID 25409887) is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccncc12.
What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline?
The InChIKey is MAQFACAALCMMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c26-25(27)19-3-2-18(16-5-6-22-14-17(16)19)23-7-9-24(10-8-23)32(28,29)15-1-4-20-21(13-15)31-12-11-30-20/h1-6,13-14H,7-12H2.
What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline?
5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline has a molecular weight of 456.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 25409887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).