8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide

C18H15ClFN3O4S — CID 11258782

IUPAC8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)ccc1F
InChIInChI=1S/C18H15ClFN3O4S/c1-27-15-5-9(3-4-14(15)20)23-16-11-6-10(28(2,25)26)7-13(19)17(11)22-8-12(16)18(21)24/h3-8H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyAZYSNHJJCPGPCO-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.28
Rot. Bonds5

About 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide

8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11258782) has the molecular formula C18H15ClFN3O4S and a molecular weight of 423.85 g/mol. Its IUPAC name is 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11258782
Molecular FormulaC18H15ClFN3O4S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC Name8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)ccc1F
InChIInChI=1S/C18H15ClFN3O4S/c1-27-15-5-9(3-4-14(15)20)23-16-11-6-10(28(2,25)26)7-13(19)17(11)22-8-12(16)18(21)24/h3-8H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyAZYSNHJJCPGPCO-UHFFFAOYSA-N
XLogP3.28
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide (CID 11258782) is 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide is COc1cc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)ccc1F.
What is the InChIKey of 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is AZYSNHJJCPGPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4S/c1-27-15-5-9(3-4-14(15)20)23-16-11-6-10(28(2,25)26)7-13(19)17(11)22-8-12(16)18(21)24/h3-8H,1-2H3,(H2,21,24)(H,22,23).
What are the key properties of 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide?
8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 423.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11258782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).