5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline

C20H20N4O4S — CID 17486895

IUPAC5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c1-15-2-4-16(5-3-15)29(27,28)23-12-10-22(11-13-23)19-6-7-20(24(25)26)18-14-21-9-8-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeyGAXRPARKGWRJAP-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.96
Rot. Bonds4

About 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline (PubChem CID 17486895) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
PubChem CID17486895
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c1-15-2-4-16(5-3-15)29(27,28)23-12-10-22(11-13-23)19-6-7-20(24(25)26)18-14-21-9-8-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeyGAXRPARKGWRJAP-UHFFFAOYSA-N
XLogP2.96
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
CID 25409887
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 43044632
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline?
The IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline (CID 17486895) is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline.
What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline?
The canonical SMILES for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline?
The InChIKey is GAXRPARKGWRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-15-2-4-16(5-3-15)29(27,28)23-12-10-22(11-13-23)19-6-7-20(24(25)26)18-14-21-9-8-17(18)19/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline?
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline has a molecular weight of 412.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline is sourced from PubChem (CID 17486895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).