N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide

C23H24F5N3O3S — CID 154616987

About N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154616987) has the molecular formula C23H24F5N3O3S and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 154616987
• Molecular Formula: C23H24F5N3O3S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)N2CCC2)CC1(F)F
• InChI: InChI=1S/C23H24F5N3O3S/c1-2-35(33,34)29-21-18(31(13-23(21,27)28)22(32)30-10-5-11-30)12-14-6-3-7-15(19(14)25)16-8-4-9-17(24)20(16)26/h3-4,6-9,18,21,29H,2,5,10-13H2,1H3/t18-,21+/m0/s1
• InChIKey: LFWXPOCWRJRKBO-GHTZIAJQSA-N
• XLogP: 3.77
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (CID 154616987) is N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)N2CCC2)CC1(F)F.

What is the InChIKey of N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is LFWXPOCWRJRKBO-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H24F5N3O3S/c1-2-35(33,34)29-21-18(31(13-23(21,27)28)22(32)30-10-5-11-30)12-14-6-3-7-15(19(14)25)16-8-4-9-17(24)20(16)26/h3-4,6-9,18,21,29H,2,5,10-13H2,1H3/t18-,21+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 517.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154616987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).