N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C17H23ClN4O4S — CID 120711965

IUPACN-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc23)CC1.Cl
InChIInChI=1S/C17H22N4O4S.ClH/c1-2-18-12-13-7-10-20(11-8-13)26(24,25)16-6-5-15(21(22)23)14-4-3-9-19-17(14)16;/h3-6,9,13,18H,2,7-8,10-12H2,1H3;1H
InChIKeyPZTVXAJSPBPHLO-UHFFFAOYSA-N
MW414.92 g/mol
LogP2.58
Rot. Bonds6

About N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 120711965) has the molecular formula C17H23ClN4O4S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID120711965
Molecular FormulaC17H23ClN4O4S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC NameN-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc23)CC1.Cl
InChIInChI=1S/C17H22N4O4S.ClH/c1-2-18-12-13-7-10-20(11-8-13)26(24,25)16-6-5-15(21(22)23)14-4-3-9-19-17(14)16;/h3-6,9,13,18H,2,7-8,10-12H2,1H3;1H
InChIKeyPZTVXAJSPBPHLO-UHFFFAOYSA-N
XLogP2.58
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 52.58
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

N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
N-methyl-1-[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120712067
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
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
CID 120708058
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120708645
5-nitro-N-(oxan-4-ylmethyl)quinolin-8-amine
CID 62350492
N-(cyclopropylmethyl)-2-[(5-nitroquinolin-8-yl)amino]acetamide
CID 133441769

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 120711965) is N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc23)CC1.Cl.
What is the InChIKey of N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is PZTVXAJSPBPHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S.ClH/c1-2-18-12-13-7-10-20(11-8-13)26(24,25)16-6-5-15(21(22)23)14-4-3-9-19-17(14)16;/h3-6,9,13,18H,2,7-8,10-12H2,1H3;1H.
What are the key properties of N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 120711965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).