N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide

C24H25F5N2O4S — CID 155040887

About N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide

N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 155040887) has the molecular formula C24H25F5N2O4S and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide
• PubChem CID: 155040887
• Molecular Formula: C24H25F5N2O4S
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide
• SMILES: O=S(=O)(N[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(O)C2CCO2)CC1(F)F)C1CC1
• InChI: InChI=1S/C24H25F5N2O4S/c25-14-4-7-18(26)17(11-14)16-3-1-2-13(21(16)27)10-19-22(30-36(33,34)15-5-6-15)24(28,29)12-31(19)23(32)20-8-9-35-20/h1-4,7,11,15,19-20,22-23,30,32H,5-6,8-10,12H2/t19-,20?,22+,23?/m0/s1
• InChIKey: XZEYGEUVTKCZDS-LZUGVHQWSA-N
• XLogP: 3.19
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide?

The IUPAC name of N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide (CID 155040887) is N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide is O=S(=O)(N[C@@H]1[C@H](Cc2cccc(-c3cc(F)ccc3F)c2F)N(C(O)C2CCO2)CC1(F)F)C1CC1.

What is the InChIKey of N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide?

The InChIKey is XZEYGEUVTKCZDS-LZUGVHQWSA-N. The full InChI is InChI=1S/C24H25F5N2O4S/c25-14-4-7-18(26)17(11-14)16-3-1-2-13(21(16)27)10-19-22(30-36(33,34)15-5-6-15)24(28,29)12-31(19)23(32)20-8-9-35-20/h1-4,7,11,15,19-20,22-23,30,32H,5-6,8-10,12H2/t19-,20?,22+,23?/m0/s1.

What are the key properties of N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide?

N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 532.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 155040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).