8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline

C19H18N4O2S — CID 2771416

IUPAC8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1cccc2cccnc12
InChIInChI=1S/C19H18N4O2S/c24-23(25)16-7-6-15(22-11-9-20-10-12-22)13-18(16)26-17-5-1-3-14-4-2-8-21-19(14)17/h1-8,13,20H,9-12H2
InChIKeyVWXKGDSFQKTRHI-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.70
Rot. Bonds4

About 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline

8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline (PubChem CID 2771416) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline.

Molecular Properties

Compound Name8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
PubChem CID2771416
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1cccc2cccnc12
InChIInChI=1S/C19H18N4O2S/c24-23(25)16-7-6-15(22-11-9-20-10-12-22)13-18(16)26-17-5-1-3-14-4-2-8-21-19(14)17/h1-8,13,20H,9-12H2
InChIKeyVWXKGDSFQKTRHI-UHFFFAOYSA-N
XLogP3.70
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

Analyze 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-nitro-3-quinolin-8-ylsulfanylphenyl)morpholine
CID 2854459
8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
CID 2891457
1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
CID 7124503
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 23793685
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-(8-nitroquinolin-6-yl)ethanone
CID 166162234
6-(1,4-diazepan-1-yl)quinoline
CID 62635992

Frequently Asked Questions

What is the IUPAC name of 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline?
The IUPAC name of 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline (CID 2771416) is 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline.
What is the SMILES notation for 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline?
The canonical SMILES for 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1cccc2cccnc12.
What is the InChIKey of 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline?
The InChIKey is VWXKGDSFQKTRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-23(25)16-7-6-15(22-11-9-20-10-12-22)13-18(16)26-17-5-1-3-14-4-2-8-21-19(14)17/h1-8,13,20H,9-12H2.
What are the key properties of 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline?
8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline has a molecular weight of 366.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline is sourced from PubChem (CID 2771416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).