6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine

C23H18F2N2O2S — CID 18590831

IUPAC6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18F2N2O2S/c1-15-2-9-19(10-3-15)30(28,29)22-14-26-21-11-8-18(25)12-20(21)23(22)27-13-16-4-6-17(24)7-5-16/h2-12,14H,13H2,1H3,(H,26,27)
InChIKeyZDLGUTOSPSMNLQ-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.27
Rot. Bonds5

About 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine

6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine (PubChem CID 18590831) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
PubChem CID18590831
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18F2N2O2S/c1-15-2-9-19(10-3-15)30(28,29)22-14-26-21-11-8-18(25)12-20(21)23(22)27-13-16-4-6-17(24)7-5-16/h2-12,14H,13H2,1H3,(H,26,27)
InChIKeyZDLGUTOSPSMNLQ-UHFFFAOYSA-N
XLogP5.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The IUPAC name of 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine (CID 18590831) is 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine.
What is the SMILES notation for 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The canonical SMILES for 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine is Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2NCc2ccc(F)cc2)cc1.
What is the InChIKey of 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The InChIKey is ZDLGUTOSPSMNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c1-15-2-9-19(10-3-15)30(28,29)22-14-26-21-11-8-18(25)12-20(21)23(22)27-13-16-4-6-17(24)7-5-16/h2-12,14H,13H2,1H3,(H,26,27).
What are the key properties of 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine has a molecular weight of 424.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine is sourced from PubChem (CID 18590831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).