[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C15H18F2N2O4S — CID 110876025

IUPAC[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C15H18F2N2O4S/c16-11-2-1-3-13(8-11)24(21,22)19-10-12(17)9-14(19)15(20)18-4-6-23-7-5-18/h1-3,8,12,14H,4-7,9-10H2/t12-,14-/m0/s1
InChIKeyQKBJRZFIZUUFFS-JSGCOSHPSA-N
MW360.38 g/mol
LogP0.79
Rot. Bonds3

About [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110876025) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110876025
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C15H18F2N2O4S/c16-11-2-1-3-13(8-11)24(21,22)19-10-12(17)9-14(19)15(20)18-4-6-23-7-5-18/h1-3,8,12,14H,4-7,9-10H2/t12-,14-/m0/s1
InChIKeyQKBJRZFIZUUFFS-JSGCOSHPSA-N
XLogP0.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Unifiram
CID 9861054
1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-2-carboxamide
CID 3237390
N'-cyclohexyl-N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3308299
4-[(4-Fluorophenyl)sulfonyl]piperazinyl oxolan-2-yl ketone
CID 17377878
N-Ethyl-4-fluoro-N-(2-morpholin-4-yl-2-oxo-ethyl)-benzenesulfonamide
CID 2989778
{1-[(4-Bromophenyl)sulfonyl]-2-pyrrolidinyl}(morpholino)methanone
CID 2768788
2-{4-[(4-Fluorophenyl)sulfonyl]piperazino}-1-morpholino-1-ethanone
CID 2815597
N1-cyclopentyl-N2-((3-((2,5-difluorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561585
N1-((3-((2,5-difluorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)-N2-(3-(2-oxopyrrolidin-1-yl)propyl)oxalamide
CID 18562501
4-{1-[(4-Chlorophenyl)sulfonyl]prolyl}morpholine
CID 2936597
[1-(Benzenesulfonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 2973409
Dextrounifiram
CID 44302236

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110876025) is [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QKBJRZFIZUUFFS-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c16-11-2-1-3-13(8-11)24(21,22)19-10-12(17)9-14(19)15(20)18-4-6-23-7-5-18/h1-3,8,12,14H,4-7,9-10H2/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 360.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110876025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).