1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine

C19H22FNO4S2 — CID 133324361

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine
SMILESCC1CC(c2ccccc2F)N(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1
InChIInChI=1S/C19H22FNO4S2/c1-13-10-18(15-6-4-5-7-16(15)20)21(12-13)17-9-8-14(26(2,22)23)11-19(17)27(3,24)25/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyNJGKBHNRGWXIMT-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.22
Rot. Bonds4

About 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine

1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine (PubChem CID 133324361) has the molecular formula C19H22FNO4S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine
PubChem CID133324361
Molecular FormulaC19H22FNO4S2
Molecular Weight411.52 g/mol
Exact Mass411.10
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine
SMILESCC1CC(c2ccccc2F)N(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1
InChIInChI=1S/C19H22FNO4S2/c1-13-10-18(15-6-4-5-7-16(15)20)21(12-13)17-9-8-14(26(2,22)23)11-19(17)27(3,24)25/h4-9,11,13,18H,10,12H2,1-3H3
InChIKeyNJGKBHNRGWXIMT-UHFFFAOYSA-N
XLogP3.22
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine (CID 133324361) is 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine is CC1CC(c2ccccc2F)N(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)C1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine?
The InChIKey is NJGKBHNRGWXIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S2/c1-13-10-18(15-6-4-5-7-16(15)20)21(12-13)17-9-8-14(26(2,22)23)11-19(17)27(3,24)25/h4-9,11,13,18H,10,12H2,1-3H3.
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine?
1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine has a molecular weight of 411.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]-2-(2-fluorophenyl)-4-methylpyrrolidine is sourced from PubChem (CID 133324361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).