N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide

C13H16N4O4S — CID 36729613

IUPACN-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O4S/c1-22(20,21)16-9-3-8-14-11-5-6-12(17(18)19)10-4-2-7-15-13(10)11/h2,4-7,14,16H,3,8-9H2,1H3
InChIKeyAPXKOGZOMPNHTE-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.49
Rot. Bonds7

About N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide

N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide (PubChem CID 36729613) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
PubChem CID36729613
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H16N4O4S/c1-22(20,21)16-9-3-8-14-11-5-6-12(17(18)19)10-4-2-7-15-13(10)11/h2,4-7,14,16H,3,8-9H2,1H3
InChIKeyAPXKOGZOMPNHTE-UHFFFAOYSA-N
XLogP1.49
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.49
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,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-methylsulfonyl-3-[(5-nitroquinolin-8-yl)amino]propanamide
CID 91653158
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-(3-cyclohexyloxypropyl)-5-nitroquinolin-8-amine
CID 31539522
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide (CID 36729613) is N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide?
The InChIKey is APXKOGZOMPNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-22(20,21)16-9-3-8-14-11-5-6-12(17(18)19)10-4-2-7-15-13(10)11/h2,4-7,14,16H,3,8-9H2,1H3.
What are the key properties of N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide?
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 36729613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).