N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide

C22H21F5N2O4S — CID 154617133

About N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 154617133) has the molecular formula C22H21F5N2O4S and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 154617133
• Molecular Formula: C22H21F5N2O4S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)[C@@H]2CCO2)CC1(F)F
• InChI: InChI=1S/C22H21F5N2O4S/c1-34(31,32)28-20-16(29(11-22(20,26)27)21(30)17-8-9-33-17)10-12-4-2-5-13(18(12)24)14-6-3-7-15(23)19(14)25/h2-7,16-17,20,28H,8-11H2,1H3/t16-,17-,20-/m0/s1
• InChIKey: XGLFICCUDQSNBA-ZWOKBUDYSA-N
• XLogP: 2.87
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide (CID 154617133) is N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)[C@@H]2CCO2)CC1(F)F.

What is the InChIKey of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?

The InChIKey is XGLFICCUDQSNBA-ZWOKBUDYSA-N. The full InChI is InChI=1S/C22H21F5N2O4S/c1-34(31,32)28-20-16(29(11-22(20,26)27)21(30)17-8-9-33-17)10-12-4-2-5-13(18(12)24)14-6-3-7-15(23)19(14)25/h2-7,16-17,20,28H,8-11H2,1H3/t16-,17-,20-/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide?

N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 504.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 154617133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).