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

C12H14N4O4S — CID 120706703

IUPACN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
SMILESNCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O4S/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
InChIKeyKMURVXBVDNXCSI-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.77
Rot. Bonds6

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

N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide (PubChem CID 120706703) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
PubChem CID120706703
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
SMILESNCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O4S/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
InChIKeyKMURVXBVDNXCSI-UHFFFAOYSA-N
XLogP0.77
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.77
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;hydrochloride
CID 120706702
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
8-(3-chloropropylsulfonyl)-5-nitroquinoline
CID 66126138
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
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-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
4-[(5-aminoquinolin-8-yl)sulfonylamino]butanamide
CID 104850380

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide (CID 120706703) is N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide is NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide?
The InChIKey is KMURVXBVDNXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/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.
What are the key properties of N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide?
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide has a molecular weight of 310.33 g/mol, XLogP of 0.77, 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 is sourced from PubChem (CID 120706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).