(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide

C14H19FN2O3S — CID 97158073

IUPAC(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(c2cccc(F)c2C(C)=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-3-16-21(19,20)11-7-8-17(9-11)13-6-4-5-12(15)14(13)10(2)18/h4-6,11,16H,3,7-9H2,1-2H3/t11-/m0/s1
InChIKeyACLNXDQLHVGTKA-NSHDSACASA-N
MW314.38 g/mol
LogP1.55
Rot. Bonds5

About (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide

(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide (PubChem CID 97158073) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
PubChem CID97158073
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(c2cccc(F)c2C(C)=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-3-16-21(19,20)11-7-8-17(9-11)13-6-4-5-12(15)14(13)10(2)18/h4-6,11,16H,3,7-9H2,1-2H3/t11-/m0/s1
InChIKeyACLNXDQLHVGTKA-NSHDSACASA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
CID 94434168
(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide
CID 97343920
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
1-[2-(2-ethylthiomorpholin-4-yl)-6-fluorophenyl]ethanone
CID 115658685
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
N-[(3R)-1-(2-acetyl-3-fluorophenyl)piperidin-3-yl]butanamide
CID 96567414
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
1-[2-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-fluorophenyl]ethanone
CID 133338554
1-[2-(4-cyclohexyloxypiperidin-1-yl)-6-fluorophenyl]ethanone
CID 133278302
1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75510072
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide (CID 97158073) is (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide is CCNS(=O)(=O)[C@H]1CCN(c2cccc(F)c2C(C)=O)C1.
What is the InChIKey of (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide?
The InChIKey is ACLNXDQLHVGTKA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-3-16-21(19,20)11-7-8-17(9-11)13-6-4-5-12(15)14(13)10(2)18/h4-6,11,16H,3,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide?
(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide has a molecular weight of 314.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 97158073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).