1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one

C26H26FNO3S — CID 147702160

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
SMILESCc1ccccc1-c1cccc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FNO3S/c1-19-6-2-3-9-24(19)21-8-4-7-20(18-21)11-16-26(29)25-10-5-17-28(25)32(30,31)23-14-12-22(27)13-15-23/h2-4,6-9,12-15,18,25H,5,10-11,16-17H2,1H3/t25-/m0/s1
InChIKeyGTBKRSTWRBHBNN-VWLOTQADSA-N
MW451.56 g/mol
LogP5.16
Rot. Bonds7

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one (PubChem CID 147702160) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
PubChem CID147702160
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
SMILESCc1ccccc1-c1cccc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FNO3S/c1-19-6-2-3-9-24(19)21-8-4-7-20(18-21)11-16-26(29)25-10-5-17-28(25)32(30,31)23-14-12-22(27)13-15-23/h2-4,6-9,12-15,18,25H,5,10-11,16-17H2,1H3/t25-/m0/s1
InChIKeyGTBKRSTWRBHBNN-VWLOTQADSA-N
XLogP5.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 91178153
2-[Bis(4-fluorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
CID 91408515
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
CID 123479912
8-[4-(4-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408516
8-[4-(2-Fluorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 130408545
1-[4-(2-Fluorophenyl)phenyl]sulfonyl-2-methyl-6-propylpiperidin-4-one
CID 138514211
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381
3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 148623599
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
CID 149476292
1-[(2S)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 149559286

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one (CID 147702160) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one is Cc1ccccc1-c1cccc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one?
The InChIKey is GTBKRSTWRBHBNN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-19-6-2-3-9-24(19)21-8-4-7-20(18-21)11-16-26(29)25-10-5-17-28(25)32(30,31)23-14-12-22(27)13-15-23/h2-4,6-9,12-15,18,25H,5,10-11,16-17H2,1H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one has a molecular weight of 451.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one is sourced from PubChem (CID 147702160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).