2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone

C23H24FN3O3S — CID 167625873

IUPAC2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone
SMILESCc1cnc2c(S(=O)(=O)N3CCCCC3C(=O)CNc3ccc(F)cc3)cccc2c1
InChIInChI=1S/C23H24FN3O3S/c1-16-13-17-5-4-7-22(23(17)26-14-16)31(29,30)27-12-3-2-6-20(27)21(28)15-25-19-10-8-18(24)9-11-19/h4-5,7-11,13-14,20,25H,2-3,6,12,15H2,1H3
InChIKeySCMUFGWDVWGQCY-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.91
Rot. Bonds6

About 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone

2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone (PubChem CID 167625873) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone
PubChem CID167625873
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone
SMILESCc1cnc2c(S(=O)(=O)N3CCCCC3C(=O)CNc3ccc(F)cc3)cccc2c1
InChIInChI=1S/C23H24FN3O3S/c1-16-13-17-5-4-7-22(23(17)26-14-16)31(29,30)27-12-3-2-6-20(27)21(28)15-25-19-10-8-18(24)9-11-19/h4-5,7-11,13-14,20,25H,2-3,6,12,15H2,1H3
InChIKeySCMUFGWDVWGQCY-UHFFFAOYSA-N
XLogP3.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone?
The IUPAC name of 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone (CID 167625873) is 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone.
What is the SMILES notation for 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone?
The canonical SMILES for 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone is Cc1cnc2c(S(=O)(=O)N3CCCCC3C(=O)CNc3ccc(F)cc3)cccc2c1.
What is the InChIKey of 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone?
The InChIKey is SCMUFGWDVWGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-16-13-17-5-4-7-22(23(17)26-14-16)31(29,30)27-12-3-2-6-20(27)21(28)15-25-19-10-8-18(24)9-11-19/h4-5,7-11,13-14,20,25H,2-3,6,12,15H2,1H3.
What are the key properties of 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone?
2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone has a molecular weight of 441.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-2-yl]ethanone is sourced from PubChem (CID 167625873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).