8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline

C20H20N4O2S — CID 171977947

IUPAC8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2Sc2cccc3cccnc23)CC1
InChIInChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)17-8-7-16(24(25)26)14-19(17)27-18-6-2-4-15-5-3-9-21-20(15)18/h2-9,14H,10-13H2,1H3
InChIKeySZNGIAPCYLIJSB-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.05
Rot. Bonds4

About 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline

8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline (PubChem CID 171977947) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline.

Molecular Properties

Compound Name8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
PubChem CID171977947
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2Sc2cccc3cccnc23)CC1
InChIInChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)17-8-7-16(24(25)26)14-19(17)27-18-6-2-4-15-5-3-9-21-20(15)18/h2-9,14H,10-13H2,1H3
InChIKeySZNGIAPCYLIJSB-UHFFFAOYSA-N
XLogP4.05
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(4-methylpiperazin-1-yl)quinoline
CID 20701166
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
CID 2771416
4-(4-nitro-3-quinolin-8-ylsulfanylphenyl)morpholine
CID 2854459
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
CID 2891457
N-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-nitropyridin-2-amine
CID 18967507
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?
The IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline (CID 171977947) is 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline.
What is the SMILES notation for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?
The canonical SMILES for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline is CN1CCN(c2ccc([N+](=O)[O-])cc2Sc2cccc3cccnc23)CC1.
What is the InChIKey of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?
The InChIKey is SZNGIAPCYLIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)17-8-7-16(24(25)26)14-19(17)27-18-6-2-4-15-5-3-9-21-20(15)18/h2-9,14H,10-13H2,1H3.
What are the key properties of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline has a molecular weight of 380.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline is sourced from PubChem (CID 171977947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).