5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline

C19H18N4O4S — CID 3140390

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C19H18N4O4S/c24-23(25)18-9-8-17(16-7-4-10-20-19(16)18)21-11-13-22(14-12-21)28(26,27)15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyQUHAXWQJNJXOCH-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.65
Rot. Bonds4

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline

5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline (PubChem CID 3140390) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline
PubChem CID3140390
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C19H18N4O4S/c24-23(25)18-9-8-17(16-7-4-10-20-19(16)18)21-11-13-22(14-12-21)28(26,27)15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyQUHAXWQJNJXOCH-UHFFFAOYSA-N
XLogP2.65
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.65
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

2-nitro-N-(quinolin-8-yl)benzene-1-sulfonamide
CID 739449
4-nitro-N-(quinolin-8-yl)benzenesulfonamide
CID 4453505
4-phenyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9889681
8-(4-Methylpiperazin-1-yl)-5-nitroquinoline
CID 2829619
7-Chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline
CID 73442847
4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
CID 134817545
3-(4-(Cyclopropylsulfonyl)piperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937323
3-(4-(Methylsulfonyl)piperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937324
8-(4-(Methylsulfonyl)piperazin-1-yl)-5-nitroquinoline
CID 2866624
8-(3,5-Dimethylpiperazin-1-yl)-5-nitroquinoline
CID 2729734
2-Methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline
CID 2885420
8-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
CID 2901100

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline (CID 3140390) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline?
The InChIKey is QUHAXWQJNJXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c24-23(25)18-9-8-17(16-7-4-10-20-19(16)18)21-11-13-22(14-12-21)28(26,27)15-5-2-1-3-6-15/h1-10H,11-14H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline has a molecular weight of 398.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline is sourced from PubChem (CID 3140390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).