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

C25H23BrFNO3S — CID 148623599

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

3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 148623599) has the molecular formula C25H23BrFNO3S and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 148623599
• Molecular Formula: C25H23BrFNO3S
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.06
• IUPAC Name: 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: O=C(CCc1cccc(-c2ccc(Br)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H23BrFNO3S/c26-21-9-7-19(8-10-21)20-4-1-3-18(17-20)6-15-25(29)24-5-2-16-28(24)32(30,31)23-13-11-22(27)12-14-23/h1,3-4,7-14,17,24H,2,5-6,15-16H2/t24-/m0/s1
• InChIKey: NGTITLGYTAHXGP-DEOSSOPVSA-N
• XLogP: 5.61
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 148623599) is 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cccc(-c2ccc(Br)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is NGTITLGYTAHXGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23BrFNO3S/c26-21-9-7-19(8-10-21)20-4-1-3-18(17-20)6-15-25(29)24-5-2-16-28(24)32(30,31)23-13-11-22(27)12-14-23/h1,3-4,7-14,17,24H,2,5-6,15-16H2/t24-/m0/s1.

What are the key properties of 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 516.43 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 148623599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).