1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone

C21H25FN2O3S — CID 110824881

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3F)c2)C1
InChIInChI=1S/C21H25FN2O3S/c1-15-10-16(2)14-24(13-15)28(26,27)18-7-5-6-17(11-18)21(25)12-23-20-9-4-3-8-19(20)22/h3-9,11,15-16,23H,10,12-14H2,1-2H3
InChIKeyTUTAZVWUKIWCKC-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone (PubChem CID 110824881) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
PubChem CID110824881
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3F)c2)C1
InChIInChI=1S/C21H25FN2O3S/c1-15-10-16(2)14-24(13-15)28(26,27)18-7-5-6-17(11-18)21(25)12-23-20-9-4-3-8-19(20)22/h3-9,11,15-16,23H,10,12-14H2,1-2H3
InChIKeyTUTAZVWUKIWCKC-UHFFFAOYSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829787
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110824890
N-(2,3-dimethylphenyl)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2347527
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
CID 110824889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone (CID 110824881) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNc3ccccc3F)c2)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone?
The InChIKey is TUTAZVWUKIWCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15-10-16(2)14-24(13-15)28(26,27)18-7-5-6-17(11-18)21(25)12-23-20-9-4-3-8-19(20)22/h3-9,11,15-16,23H,10,12-14H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone?
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone has a molecular weight of 404.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone is sourced from PubChem (CID 110824881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).