2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

C24H21Cl2F2N3O2S — CID 161227326

IUPAC2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc2cccc(F)c2nc1Cl.COc1cc2cccc(F)c2nc1Cl
InChIInChI=1S/C14H14ClFN2OS.C10H7ClFNO/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(16)12(9)18-13(10)15;1-14-8-5-6-3-2-4-7(12)9(6)13-10(8)11/h4-8H,1-3H3;2-5H,1H3
InChIKeyUYHKJPXVTDPNNP-UHFFFAOYSA-N
MW524.42 g/mol
LogP6.94
Rot. Bonds3

About 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 161227326) has the molecular formula C24H21Cl2F2N3O2S and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID161227326
Molecular FormulaC24H21Cl2F2N3O2S
Molecular Weight524.42 g/mol
Exact Mass523.07
IUPAC Name2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc2cccc(F)c2nc1Cl.COc1cc2cccc(F)c2nc1Cl
InChIInChI=1S/C14H14ClFN2OS.C10H7ClFNO/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(16)12(9)18-13(10)15;1-14-8-5-6-3-2-4-7(12)9(6)13-10(8)11/h4-8H,1-3H3;2-5H,1H3
InChIKeyUYHKJPXVTDPNNP-UHFFFAOYSA-N
XLogP6.94
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (CID 161227326) is 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cc2cccc(F)c2nc1Cl.COc1cc2cccc(F)c2nc1Cl.
What is the InChIKey of 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is UYHKJPXVTDPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS.C10H7ClFNO/c1-14(2,3)20(19)17-8-10-7-9-5-4-6-11(16)12(9)18-13(10)15;1-14-8-5-6-3-2-4-7(12)9(6)13-10(8)11/h4-8H,1-3H3;2-5H,1H3.
What are the key properties of 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 524.42 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 161227326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).