1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone

C58H61ClF2N4O8S — CID 157378106

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 157378106) has the molecular formula C58H61ClF2N4O8S and a molecular weight of 1047.66 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 157378106
• Molecular Formula: C58H61ClF2N4O8S
• Molecular Weight: 1047.66 g/mol
• Exact Mass: 1046.39
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• SMILES: CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1
• InChI: InChI=1S/C22H25NO5S.C19H19F2NO2.C17H17ClN2O/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20;1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21;18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h3-8,12,15,18H,9-11,13-14H2,1-2H3;2-8,13H,9-12H2,1H3;1-7,9,14H,8,10-12H2
• InChIKey: BKNZJZYVWVVHIL-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 135.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.66
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 157378106) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is BKNZJZYVWVVHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S.C19H19F2NO2.C17H17ClN2O/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20;1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21;18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h3-8,12,15,18H,9-11,13-14H2,1-2H3;2-8,13H,9-12H2,1H3;1-7,9,14H,8,10-12H2.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 1047.66 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157378106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).