N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide

C16H24FN3O3S — CID 95726072

IUPACN-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide
SMILESCN(CCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C16H24FN3O3S/c1-19(24(2,22)23)11-9-16(21)20-10-3-4-15(12-20)18-14-7-5-13(17)6-8-14/h5-8,15,18H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyJEZCHHQBIQIURS-HNNXBMFYSA-N
MW357.45 g/mol
LogP1.51
Rot. Bonds6

About N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide

N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide (PubChem CID 95726072) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide
PubChem CID95726072
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide
SMILESCN(CCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C16H24FN3O3S/c1-19(24(2,22)23)11-9-16(21)20-10-3-4-15(12-20)18-14-7-5-13(17)6-8-14/h5-8,15,18H,3-4,9-12H2,1-2H3/t15-/m0/s1
InChIKeyJEZCHHQBIQIURS-HNNXBMFYSA-N
XLogP1.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
2-amino-1-[3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 56883388
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 24791370
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95714644
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
4-fluoro-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119489602

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide (CID 95726072) is N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide is CN(CCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1)S(C)(=O)=O.
What is the InChIKey of N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide?
The InChIKey is JEZCHHQBIQIURS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-19(24(2,22)23)11-9-16(21)20-10-3-4-15(12-20)18-14-7-5-13(17)6-8-14/h5-8,15,18H,3-4,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide?
N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide has a molecular weight of 357.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 95726072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).