1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one

C15H19F2NO3S2 — CID 159358776

IUPAC1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19F2NO3S2/c1-10-13(17)9-14(15(19)7-8-22-2)18(10)23(20,21)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyQYZOFSRMVMKBOB-GDLCADMTSA-N
MW363.45 g/mol
LogP2.64
Rot. Bonds6

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one (PubChem CID 159358776) has the molecular formula C15H19F2NO3S2 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one
PubChem CID159358776
Molecular FormulaC15H19F2NO3S2
Molecular Weight363.45 g/mol
Exact Mass363.08
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19F2NO3S2/c1-10-13(17)9-14(15(19)7-8-22-2)18(10)23(20,21)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyQYZOFSRMVMKBOB-GDLCADMTSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59035431
1-[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]ethanone
CID 70326831
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122490222
1-[4-Fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123272044
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123618225
1-[1-(4-Fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 123878076
1-(4-Fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
1-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845000
1-[1-(3-Fluorophenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845004
1-[1-(2,4-Difluorophenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845360
1-[1-(2-Fluorophenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845697

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one (CID 159358776) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is QYZOFSRMVMKBOB-GDLCADMTSA-N. The full InChI is InChI=1S/C15H19F2NO3S2/c1-10-13(17)9-14(15(19)7-8-22-2)18(10)23(20,21)12-5-3-11(16)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t10-,13+,14-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one?
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 363.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 159358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).