(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine

C13H19NO4S2 — CID 97414928

IUPAC(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)CCc2ccccc2)C1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)13-7-9-14(11-13)20(17,18)10-8-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyASLQXMTVSMRADA-ZDUSSCGKSA-N
MW317.43 g/mol
LogP0.68
Rot. Bonds5

About (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine

(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine (PubChem CID 97414928) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine
PubChem CID97414928
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)[C@H]1CCN(S(=O)(=O)CCc2ccccc2)C1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)13-7-9-14(11-13)20(17,18)10-8-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1
InChIKeyASLQXMTVSMRADA-ZDUSSCGKSA-N
XLogP0.68
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine?
The IUPAC name of (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine (CID 97414928) is (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine.
What is the SMILES notation for (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine?
The canonical SMILES for (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine is CS(=O)(=O)[C@H]1CCN(S(=O)(=O)CCc2ccccc2)C1.
What is the InChIKey of (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine?
The InChIKey is ASLQXMTVSMRADA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-19(15,16)13-7-9-14(11-13)20(17,18)10-8-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine?
(3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine has a molecular weight of 317.43 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfonyl-1-(2-phenylethylsulfonyl)pyrrolidine is sourced from PubChem (CID 97414928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).