N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide

C35H35F4N5O6S2 — CID 161009471

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide (PubChem CID 161009471) has the molecular formula C35H35F4N5O6S2 and a molecular weight of 761.82 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
• PubChem CID: 161009471
• Molecular Formula: C35H35F4N5O6S2
• Molecular Weight: 761.82 g/mol
• Exact Mass: 761.20
• IUPAC Name: N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
• SMILES: CCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1ccccc1
• InChI: InChI=1S/C18H16F3N3O3S.C17H19FN2O3S/c1-2-28(25,26)24(14-6-4-3-5-7-14)11-13-9-8-12(10-15(13)19)17-22-23-18(27-17)16(20)21;1-2-24(22,23)20(15-6-4-3-5-7-15)12-14-9-8-13(10-16(14)18)17(21)11-19/h3-10,16H,2,11H2,1H3;3-10H,2,11-12,19H2,1H3
• InChIKey: TWYDYOTZZJKJRX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 156.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.82
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide?

The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide (CID 161009471) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide.

What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide?

The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.CCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1ccccc1.

What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide?

The InChIKey is TWYDYOTZZJKJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S.C17H19FN2O3S/c1-2-28(25,26)24(14-6-4-3-5-7-14)11-13-9-8-12(10-15(13)19)17-22-23-18(27-17)16(20)21;1-2-24(22,23)20(15-6-4-3-5-7-15)12-14-9-8-13(10-16(14)18)17(21)11-19/h3-10,16H,2,11H2,1H3;3-10H,2,11-12,19H2,1H3.

What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide?

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide has a molecular weight of 761.82 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide is sourced from PubChem (CID 161009471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).