4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide

C18H15F2N3O3S — CID 11361320

IUPAC4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cccc(F)c3F)c(C(N)=O)cnc12
InChIInChI=1S/C18H15F2N3O3S/c1-9-6-10(27(2,25)26)7-11-16(9)22-8-12(18(21)24)17(11)23-14-5-3-4-13(19)15(14)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyMDECYZGLHILLBD-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.07
Rot. Bonds4

About 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide

4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11361320) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11361320
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cccc(F)c3F)c(C(N)=O)cnc12
InChIInChI=1S/C18H15F2N3O3S/c1-9-6-10(27(2,25)26)7-11-16(9)22-8-12(18(21)24)17(11)23-14-5-3-4-13(19)15(14)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyMDECYZGLHILLBD-UHFFFAOYSA-N
XLogP3.07
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide (CID 11361320) is 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide is Cc1cc(S(C)(=O)=O)cc2c(Nc3cccc(F)c3F)c(C(N)=O)cnc12.
What is the InChIKey of 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is MDECYZGLHILLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-9-6-10(27(2,25)26)7-11-16(9)22-8-12(18(21)24)17(11)23-14-5-3-4-13(19)15(14)20/h3-8H,1-2H3,(H2,21,24)(H,22,23).
What are the key properties of 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11361320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).