[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium

C12H14NO3STl — CID 169145069

IUPAC[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1[Tl]
InChIInChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m0./s1
InChIKeyJMPLFMBEWLRVQU-MERQFXBCSA-N
MW456.70 g/mol
LogP0.58
Rot. Bonds4

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

[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium (PubChem CID 169145069) has the molecular formula C12H14NO3STl and a molecular weight of 456.70 g/mol. Its IUPAC name is [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium.

Molecular Properties

Compound Name[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
PubChem CID169145069
Molecular FormulaC12H14NO3STl
Molecular Weight456.70 g/mol
Exact Mass457.04
IUPAC Name[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1[Tl]
InChIInChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m0./s1
InChIKeyJMPLFMBEWLRVQU-MERQFXBCSA-N
XLogP0.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 134920960
1-(2-Oxo-3-(phenylsulfonyl)propyl)-2-pyrrolidinone
CID 373301
1-[4-Fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123272044
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123618225
1-[(3S,4S)-4-(benzenesulfonyl)-1-butan-2-ylpyrrolidin-3-yl]ethanone
CID 135050366
1-(Benzenesulfonyl)-5-methylpyrrolidin-3-one
CID 135078565
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-methylsulfanylpropan-1-one
CID 159358776
1-(benzenesulfonyl)pyrrolidine-2-carbothioic S-acid
CID 21699820
(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioic S-acid
CID 88145772
2-(Benzenesulfonyl)-1-pyrrolidin-2-ylethanone
CID 169145041
2-(benzenesulfonyl)-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 169145049
2-(Benzenesulfonyl)-1-pyrrolidin-1-id-2-ylethanone;palladium
CID 169145052

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The IUPAC name of [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium (CID 169145069) is [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium.
What is the SMILES notation for [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The canonical SMILES for [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium is O=C(CS(=O)(=O)c1ccccc1)[C@@H]1CCCN1[Tl].
What is the InChIKey of [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
The InChIKey is JMPLFMBEWLRVQU-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14NO3S.Tl/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2;/q-1;+1/t11-;/m0./s1.
What are the key properties of [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium?
[(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium has a molecular weight of 456.70 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium is sourced from PubChem (CID 169145069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).