N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine

C13H15N3O4S — CID 83067027

IUPACN-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine
SMILESCC(CS(C)(=O)=O)Nc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H15N3O4S/c1-9(8-21(2,19)20)15-11-6-7-14-13-10(11)4-3-5-12(13)16(17)18/h3-7,9H,8H2,1-2H3,(H,14,15)
InChIKeyXHJXRLNCNHOHJK-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.99
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine

N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine (PubChem CID 83067027) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine
PubChem CID83067027
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine
SMILESCC(CS(C)(=O)=O)Nc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H15N3O4S/c1-9(8-21(2,19)20)15-11-6-7-14-13-10(11)4-3-5-12(13)16(17)18/h3-7,9H,8H2,1-2H3,(H,14,15)
InChIKeyXHJXRLNCNHOHJK-UHFFFAOYSA-N
XLogP1.99
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.99
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

4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
8-nitro-N-pentan-3-ylquinolin-4-amine
CID 83060706
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
3-[(8-nitroquinolin-4-yl)amino]pentanoic acid
CID 83066525
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
2-[(8-nitroquinolin-4-yl)-propan-2-ylamino]ethanol
CID 83060643
3-(8-nitroquinolin-4-yl)-N-propylbutan-2-amine
CID 83067409

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine (CID 83067027) is N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine is CC(CS(C)(=O)=O)Nc1ccnc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine?
The InChIKey is XHJXRLNCNHOHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9(8-21(2,19)20)15-11-6-7-14-13-10(11)4-3-5-12(13)16(17)18/h3-7,9H,8H2,1-2H3,(H,14,15).
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine?
N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine has a molecular weight of 309.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine is sourced from PubChem (CID 83067027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).