N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride

C12H15ClN4O4S — CID 120706702

IUPACN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O4S.ClH/c13-6-2-8-15-21(19,20)11-5-4-10(16(17)18)9-3-1-7-14-12(9)11;/h1,3-5,7,15H,2,6,8,13H2;1H
InChIKeyVAKALVULRDYWHE-UHFFFAOYSA-N
MW346.80 g/mol
LogP1.19
Rot. Bonds6

About N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride

N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride (PubChem CID 120706702) has the molecular formula C12H15ClN4O4S and a molecular weight of 346.80 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
PubChem CID120706702
Molecular FormulaC12H15ClN4O4S
Molecular Weight346.80 g/mol
Exact Mass346.05
IUPAC NameN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O4S.ClH/c13-6-2-8-15-21(19,20)11-5-4-10(16(17)18)9-3-1-7-14-12(9)11;/h1,3-5,7,15H,2,6,8,13H2;1H
InChIKeyVAKALVULRDYWHE-UHFFFAOYSA-N
XLogP1.19
TPSA128.22 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 ≤ 51.19
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

N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
N-[2-(methylamino)ethyl]-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120708645
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
N-(1-aminohexan-2-yl)-5-nitroquinoline-8-sulfonamide
CID 120712483
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
N'-(7-fluoro-5-nitroquinolin-8-yl)propane-1,3-diamine
CID 83164489
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120712188
[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120711615

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride (CID 120706702) is N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride is Cl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride?
The InChIKey is VAKALVULRDYWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S.ClH/c13-6-2-8-15-21(19,20)11-5-4-10(16(17)18)9-3-1-7-14-12(9)11;/h1,3-5,7,15H,2,6,8,13H2;1H.
What are the key properties of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride?
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride has a molecular weight of 346.80 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride is sourced from PubChem (CID 120706702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).