8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide

C17H13ClFN3O3S — CID 11440790

IUPAC8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(F)c3)c2c1
InChIInChI=1S/C17H13ClFN3O3S/c1-26(24,25)11-6-12-15(22-10-4-2-3-9(19)5-10)13(17(20)23)8-21-16(12)14(18)7-11/h2-8H,1H3,(H2,20,23)(H,21,22)
InChIKeyZYBKPSMSVCATPL-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.27
Rot. Bonds4

About 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide

8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11440790) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11440790
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(F)c3)c2c1
InChIInChI=1S/C17H13ClFN3O3S/c1-26(24,25)11-6-12-15(22-10-4-2-3-9(19)5-10)13(17(20)23)8-21-16(12)14(18)7-11/h2-8H,1H3,(H2,20,23)(H,21,22)
InChIKeyZYBKPSMSVCATPL-UHFFFAOYSA-N
XLogP3.27
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide (CID 11440790) is 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide is CS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(F)c3)c2c1.
What is the InChIKey of 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is ZYBKPSMSVCATPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c1-26(24,25)11-6-12-15(22-10-4-2-3-9(19)5-10)13(17(20)23)8-21-16(12)14(18)7-11/h2-8H,1H3,(H2,20,23)(H,21,22).
What are the key properties of 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11440790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).