2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone

C12H14INO3S — CID 169145083

IUPAC2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1I
InChIInChI=1S/C12H14INO3S/c13-14-8-4-7-11(14)12(15)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m1/s1
InChIKeyJKGVRSAJKUXLHI-LLVKDONJSA-N
MW379.22 g/mol
LogP1.84
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone

2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone (PubChem CID 169145083) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
PubChem CID169145083
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1I
InChIInChI=1S/C12H14INO3S/c13-14-8-4-7-11(14)12(15)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m1/s1
InChIKeyJKGVRSAJKUXLHI-LLVKDONJSA-N
XLogP1.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone (CID 169145083) is 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)[C@H]1CCCN1I.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone?
The InChIKey is JKGVRSAJKUXLHI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14INO3S/c13-14-8-4-7-11(14)12(15)9-18(16,17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone?
2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone has a molecular weight of 379.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(2R)-1-iodopyrrolidin-2-yl]ethanone is sourced from PubChem (CID 169145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).