8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride

C14H17ClN4O4S — CID 120708058

IUPAC8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C14H16N4O4S.ClH/c1-10-9-15-7-8-17(10)23(21,22)13-5-4-12(18(19)20)11-3-2-6-16-14(11)13;/h2-6,10,15H,7-9H2,1H3;1H
InChIKeyHDCXOQFUXPONHY-UHFFFAOYSA-N
MW372.83 g/mol
LogP1.55
Rot. Bonds3

About 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride

8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride (PubChem CID 120708058) has the molecular formula C14H17ClN4O4S and a molecular weight of 372.83 g/mol. Its IUPAC name is 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride.

Molecular Properties

Compound Name8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
PubChem CID120708058
Molecular FormulaC14H17ClN4O4S
Molecular Weight372.83 g/mol
Exact Mass372.07
IUPAC Name8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C14H16N4O4S.ClH/c1-10-9-15-7-8-17(10)23(21,22)13-5-4-12(18(19)20)11-3-2-6-16-14(11)13;/h2-6,10,15H,7-9H2,1H3;1H
InChIKeyHDCXOQFUXPONHY-UHFFFAOYSA-N
XLogP1.55
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.55
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'}

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Related Compounds

8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline
CID 120711745
[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120711615
3-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24749263
N-methyl-1-[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120712067
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711965
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
1-[(3-chloro-2-pyridinyl)sulfonyl]-2-methylpiperazine;hydrochloride
CID 71639579
2-(2-methylpiperazin-1-yl)sulfonylpyridine-3-carbonitrile;hydrochloride
CID 71639577
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride?
The IUPAC name of 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride (CID 120708058) is 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride.
What is the SMILES notation for 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride?
The canonical SMILES for 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride is CC1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl.
What is the InChIKey of 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride?
The InChIKey is HDCXOQFUXPONHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S.ClH/c1-10-9-15-7-8-17(10)23(21,22)13-5-4-12(18(19)20)11-3-2-6-16-14(11)13;/h2-6,10,15H,7-9H2,1H3;1H.
What are the key properties of 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride?
8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride has a molecular weight of 372.83 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride is sourced from PubChem (CID 120708058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).