1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine

C18H21NO2S — CID 110868673

IUPAC1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine
SMILESCC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-15-12-18(17-10-6-3-7-11-17)13-19(15)22(20,21)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3
InChIKeyVAWQJOWTNLFRAR-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.39
Rot. Bonds4

About 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine

1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine (PubChem CID 110868673) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine
PubChem CID110868673
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine
SMILESCC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-15-12-18(17-10-6-3-7-11-17)13-19(15)22(20,21)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3
InChIKeyVAWQJOWTNLFRAR-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine?
The IUPAC name of 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine (CID 110868673) is 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine.
What is the SMILES notation for 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine?
The canonical SMILES for 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine is CC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine?
The InChIKey is VAWQJOWTNLFRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-15-12-18(17-10-6-3-7-11-17)13-19(15)22(20,21)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3.
What are the key properties of 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine?
1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine has a molecular weight of 315.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-methyl-4-phenylpyrrolidine is sourced from PubChem (CID 110868673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).