N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride

C12H15ClN4O4S — CID 120708645

IUPACN-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C12H14N4O4S.ClH/c1-13-7-8-15-21(19,20)11-5-4-10(16(17)18)9-3-2-6-14-12(9)11;/h2-6,13,15H,7-8H2,1H3;1H
InChIKeyAOVGYIVLVFBVQY-UHFFFAOYSA-N
MW346.80 g/mol
LogP1.06
Rot. Bonds6

About N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride

N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride (PubChem CID 120708645) has the molecular formula C12H15ClN4O4S and a molecular weight of 346.80 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
PubChem CID120708645
Molecular FormulaC12H15ClN4O4S
Molecular Weight346.80 g/mol
Exact Mass346.05
IUPAC NameN-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C12H14N4O4S.ClH/c1-13-7-8-15-21(19,20)11-5-4-10(16(17)18)9-3-2-6-14-12(9)11;/h2-6,13,15H,7-8H2,1H3;1H
InChIKeyAOVGYIVLVFBVQY-UHFFFAOYSA-N
XLogP1.06
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120706702
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
N-(1-aminohexan-2-yl)-5-nitroquinoline-8-sulfonamide
CID 120712483
N-methyl-1-[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120712067
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-methyl-5-nitro-N-phenylquinoline-8-sulfonamide
CID 122142980
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120712188

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride (CID 120708645) is N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride is CNCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride?
The InChIKey is AOVGYIVLVFBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S.ClH/c1-13-7-8-15-21(19,20)11-5-4-10(16(17)18)9-3-2-6-14-12(9)11;/h2-6,13,15H,7-8H2,1H3;1H.
What are the key properties of N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride?
N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride has a molecular weight of 346.80 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride is sourced from PubChem (CID 120708645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).