(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine

C26H29NO2S — CID 24900258

IUPAC(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO2S/c1-21-6-5-18-27(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)30(28,29)20-23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3/t21-/m1/s1
InChIKeyVIOOAFIHOMAEBH-OAQYLSRUSA-N
MW419.59 g/mol
LogP5.35
Rot. Bonds7

About (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine

(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine (PubChem CID 24900258) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine
PubChem CID24900258
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO2S/c1-21-6-5-18-27(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)30(28,29)20-23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3/t21-/m1/s1
InChIKeyVIOOAFIHOMAEBH-OAQYLSRUSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine (CID 24900258) is (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine?
The InChIKey is VIOOAFIHOMAEBH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-21-6-5-18-27(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)30(28,29)20-23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine?
(2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine has a molecular weight of 419.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-(4-benzylsulfonylphenyl)phenyl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 24900258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).