4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide

C17H16FN3O2S — CID 142539718

IUPAC4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide
SMILESCOc1cc2nccc(NCc3ccc(S(N)=O)cc3)c2cc1F
InChIInChI=1S/C17H16FN3O2S/c1-23-17-9-16-13(8-14(17)18)15(6-7-20-16)21-10-11-2-4-12(5-3-11)24(19)22/h2-9H,10,19H2,1H3,(H,20,21)
InChIKeyQANABYYEMZRAJP-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.98
Rot. Bonds5

About 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide

4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide (PubChem CID 142539718) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide.

Molecular Properties

Compound Name4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide
PubChem CID142539718
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide
SMILESCOc1cc2nccc(NCc3ccc(S(N)=O)cc3)c2cc1F
InChIInChI=1S/C17H16FN3O2S/c1-23-17-9-16-13(8-14(17)18)15(6-7-20-16)21-10-11-2-4-12(5-3-11)24(19)22/h2-9H,10,19H2,1H3,(H,20,21)
InChIKeyQANABYYEMZRAJP-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide?
The IUPAC name of 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide (CID 142539718) is 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide.
What is the SMILES notation for 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide?
The canonical SMILES for 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide is COc1cc2nccc(NCc3ccc(S(N)=O)cc3)c2cc1F.
What is the InChIKey of 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide?
The InChIKey is QANABYYEMZRAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-23-17-9-16-13(8-14(17)18)15(6-7-20-16)21-10-11-2-4-12(5-3-11)24(19)22/h2-9H,10,19H2,1H3,(H,20,21).
What are the key properties of 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide?
4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide has a molecular weight of 345.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-fluoro-7-methoxyquinolin-4-yl)amino]methyl]benzenesulfinamide is sourced from PubChem (CID 142539718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).