(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide

C16H18BrFN2O2S — CID 129262511

IUPAC(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\S(=O)C(C)(C)C)c1c(C)c(=O)n2cc(F)ccc2c1Br
InChIInChI=1S/C16H18BrFN2O2S/c1-9-13(10(2)19-23(22)16(3,4)5)14(17)12-7-6-11(18)8-20(12)15(9)21/h6-8H,1-5H3/b19-10+
InChIKeyYFFUUTBEXLEKLW-VXLYETTFSA-N
MW401.30 g/mol
LogP3.78
Rot. Bonds2

About (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 129262511) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID129262511
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Name(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\S(=O)C(C)(C)C)c1c(C)c(=O)n2cc(F)ccc2c1Br
InChIInChI=1S/C16H18BrFN2O2S/c1-9-13(10(2)19-23(22)16(3,4)5)14(17)12-7-6-11(18)8-20(12)15(9)21/h6-8H,1-5H3/b19-10+
InChIKeyYFFUUTBEXLEKLW-VXLYETTFSA-N
XLogP3.78
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide (CID 129262511) is (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\S(=O)C(C)(C)C)c1c(C)c(=O)n2cc(F)ccc2c1Br.
What is the InChIKey of (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is YFFUUTBEXLEKLW-VXLYETTFSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-9-13(10(2)19-23(22)16(3,4)5)14(17)12-7-6-11(18)8-20(12)15(9)21/h6-8H,1-5H3/b19-10+.
What are the key properties of (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 401.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(1-bromo-7-fluoro-3-methyl-4-oxoquinolizin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129262511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).