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

C27H26FNO4S — CID 157479303

IUPAC3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H26FNO4S/c1-19(30)21-8-10-22(11-9-21)23-5-2-4-20(18-23)7-16-27(31)26-6-3-17-29(26)34(32,33)25-14-12-24(28)13-15-25/h2,4-5,8-15,18,26H,3,6-7,16-17H2,1H3/t26-/m0/s1
InChIKeyBVYXBUDCEJQNKD-SANMLTNESA-N
MW479.57 g/mol
LogP5.05
Rot. Bonds8

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

3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 157479303) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID157479303
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C27H26FNO4S/c1-19(30)21-8-10-22(11-9-21)23-5-2-4-20(18-23)7-16-27(31)26-6-3-17-29(26)34(32,33)25-14-12-24(28)13-15-25/h2,4-5,8-15,18,26H,3,6-7,16-17H2,1H3/t26-/m0/s1
InChIKeyBVYXBUDCEJQNKD-SANMLTNESA-N
XLogP5.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 157479303) is 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is CC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is BVYXBUDCEJQNKD-SANMLTNESA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-19(30)21-8-10-22(11-9-21)23-5-2-4-20(18-23)7-16-27(31)26-6-3-17-29(26)34(32,33)25-14-12-24(28)13-15-25/h2,4-5,8-15,18,26H,3,6-7,16-17H2,1H3/t26-/m0/s1.
What are the key properties of 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 479.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 157479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).