2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine

C12H17NO4S2 — CID 71805892

IUPAC2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-18(14,15)13-9-5-6-11(13)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyGNQIPRBWBTZFHL-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.88
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine

2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine (PubChem CID 71805892) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine
PubChem CID71805892
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-18(14,15)13-9-5-6-11(13)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyGNQIPRBWBTZFHL-UHFFFAOYSA-N
XLogP0.88
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine (CID 71805892) is 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine is CS(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine?
The InChIKey is GNQIPRBWBTZFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-18(14,15)13-9-5-6-11(13)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine?
2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine has a molecular weight of 303.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 71805892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).