2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide

C24H18F2N2OS — CID 5218642

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(Sc3ccc(F)cc3F)nc3ccccc23)cc1
InChIInChI=1S/C24H18F2N2OS/c1-15-6-8-16(9-7-15)14-27-24(29)19-13-23(28-21-5-3-2-4-18(19)21)30-22-11-10-17(25)12-20(22)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyVERUAWXYNXKLGH-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.90
Rot. Bonds5

About 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide

2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide (PubChem CID 5218642) has the molecular formula C24H18F2N2OS and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
PubChem CID5218642
Molecular FormulaC24H18F2N2OS
Molecular Weight420.48 g/mol
Exact Mass420.11
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(Sc3ccc(F)cc3F)nc3ccccc23)cc1
InChIInChI=1S/C24H18F2N2OS/c1-15-6-8-16(9-7-15)14-27-24(29)19-13-23(28-21-5-3-2-4-18(19)21)30-22-11-10-17(25)12-20(22)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyVERUAWXYNXKLGH-UHFFFAOYSA-N
XLogP5.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide (CID 5218642) is 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide is Cc1ccc(CNC(=O)c2cc(Sc3ccc(F)cc3F)nc3ccccc23)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide?
The InChIKey is VERUAWXYNXKLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2OS/c1-15-6-8-16(9-7-15)14-27-24(29)19-13-23(28-21-5-3-2-4-18(19)21)30-22-11-10-17(25)12-20(22)26/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide?
2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 5218642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).