2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone

C12H15NO3S — CID 169145049

IUPAC2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyPOKLGCWCCMUMNS-NSHDSACASA-N
MW253.32 g/mol
LogP0.78
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone

2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 169145049) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID169145049
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyPOKLGCWCCMUMNS-NSHDSACASA-N
XLogP0.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-(phenylsulfonyl)propanamide
CID 6459253
N-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-oxoethyl]benzenesulfonamide
CID 126653787
(2S,4R)-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 138626369
2-[(4-Fluorophenyl)sulfonylmethyl]pyrrolidine
CID 24264077
(2S)-2-[(4-fluorophenyl)sulfonylmethyl]pyrrolidine
CID 42262994
2-[(2-Fluorophenyl)sulfonylmethyl]pyrrolidine
CID 84703894
2-[(3-Fluorophenyl)sulfonylmethyl]pyrrolidine
CID 84703896
(2R)-2-[(4-fluorophenyl)sulfonylmethyl]pyrrolidine
CID 86310734
N-[2-(4-fluorophenyl)sulfonylethyl]pyrrolidine-2-carboxamide
CID 119341168
N-[2-(benzenesulfonyl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120348287
N-[2-(benzenesulfonyl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120348288
4,4-difluoro-N-[2-(4-fluorophenyl)sulfonylethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120350748

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone (CID 169145049) is 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is POKLGCWCCMUMNS-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone?
2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 253.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 169145049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).