N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide

C15H18N2O3S — CID 59395311

IUPACN-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1S(C)(=O)=O
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)17(18)10-12-9-11-7-5-6-8-13(11)16-14(12)21(4,19)20/h5-10H,1-4H3/b17-10-
InChIKeyCULFCVMDHUDKQU-YVLHZVERSA-N
MW306.39 g/mol
LogP2.37
Rot. Bonds2

About N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide

N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide (PubChem CID 59395311) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide
PubChem CID59395311
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1S(C)(=O)=O
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)17(18)10-12-9-11-7-5-6-8-13(11)16-14(12)21(4,19)20/h5-10H,1-4H3/b17-10-
InChIKeyCULFCVMDHUDKQU-YVLHZVERSA-N
XLogP2.37
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide (CID 59395311) is N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide?
The InChIKey is CULFCVMDHUDKQU-YVLHZVERSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)17(18)10-12-9-11-7-5-6-8-13(11)16-14(12)21(4,19)20/h5-10H,1-4H3/b17-10-.
What are the key properties of N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide?
N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide has a molecular weight of 306.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-methylsulfonylquinolin-3-yl)methanimine oxide is sourced from PubChem (CID 59395311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).