N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine

C13H15N3O3S — CID 115631435

IUPACN-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
SMILESCCS(=O)CCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H15N3O3S/c1-2-20(19)8-7-14-13-6-3-10-9-11(16(17)18)4-5-12(10)15-13/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyQPUIVXGHXVPIIN-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.32
Rot. Bonds6

About N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine

N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine (PubChem CID 115631435) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
PubChem CID115631435
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
SMILESCCS(=O)CCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H15N3O3S/c1-2-20(19)8-7-14-13-6-3-10-9-11(16(17)18)4-5-12(10)15-13/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyQPUIVXGHXVPIIN-UHFFFAOYSA-N
XLogP2.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-nitro-N-propylquinolin-2-amine
CID 43450859
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
N-(3-butoxypropyl)-6-nitroquinolin-2-amine
CID 78894533
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
N,2-dimethyl-N'-(6-nitroquinolin-2-yl)propane-1,3-diamine
CID 115303024
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine?
The IUPAC name of N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine (CID 115631435) is N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine?
The canonical SMILES for N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine is CCS(=O)CCNc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine?
The InChIKey is QPUIVXGHXVPIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-20(19)8-7-14-13-6-3-10-9-11(16(17)18)4-5-12(10)15-13/h3-6,9H,2,7-8H2,1H3,(H,14,15).
What are the key properties of N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine?
N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine has a molecular weight of 293.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine is sourced from PubChem (CID 115631435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).