1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

C13H16FNO3S — CID 122489491

IUPAC1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3/t9-,13-/m0/s1
InChIKeyGIIZOFCCAAAUPN-ZANVPECISA-N
MW285.34 g/mol
LogP1.96
Rot. Bonds3

About 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (PubChem CID 122489491) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
PubChem CID122489491
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3/t9-,13-/m0/s1
InChIKeyGIIZOFCCAAAUPN-ZANVPECISA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 158618436
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
CID 140922101
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 26712109
1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 145136340
(2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 139564032

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (CID 122489491) is 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The InChIKey is GIIZOFCCAAAUPN-ZANVPECISA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 122489491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).