[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C17H23FN2O3S — CID 110875991

IUPAC[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C17H23FN2O3S/c18-15-11-16(17(21)19-9-5-2-6-10-19)20(12-15)24(22,23)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t15-,16-/m0/s1
InChIKeyDMSUIYLGLDGABO-HOTGVXAUSA-N
MW354.45 g/mol
LogP1.94
Rot. Bonds4

About [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110875991) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110875991
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C17H23FN2O3S/c18-15-11-16(17(21)19-9-5-2-6-10-19)20(12-15)24(22,23)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t15-,16-/m0/s1
InChIKeyDMSUIYLGLDGABO-HOTGVXAUSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
1-{1-[(4-Methylphenyl)sulfonyl]prolyl}azepane
CID 2964486
(S)-1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid (4-phenyl-butyl)-amide
CID 44281411
(1S,3S,5S)-2-[(2S)-2-amino-2-(1-benzylsulfonylpiperidin-4-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566834
3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 8381950
Proline scaffold, 35
CID 42618132
1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 110875938
1-[4-Fluoro-1-(4-fluoro-3-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110876152
[(2S,4S)-4-fluoro-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876178
1-{1-[(4-Chlorophenyl)methanesulfonyl]-4-fluoropyrrolidine-2-carbonyl}piperidine
CID 110876180
3-[2-(4-Benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16320995

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110875991) is [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1.
What is the InChIKey of [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is DMSUIYLGLDGABO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c18-15-11-16(17(21)19-9-5-2-6-10-19)20(12-15)24(22,23)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2/t15-,16-/m0/s1.
What are the key properties of [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 354.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-benzylsulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110875991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).