N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide

C51H69F2N9O6S2 — CID 159463869

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide (PubChem CID 159463869) has the molecular formula C51H69F2N9O6S2 and a molecular weight of 1006.30 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide
• PubChem CID: 159463869
• Molecular Formula: C51H69F2N9O6S2
• Molecular Weight: 1006.30 g/mol
• Exact Mass: 1005.48
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide
• SMILES: C[C@@H]1CN(CCCS(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C.C[C@@H]1CN(CCCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)C[C@H](C)N1C
• InChI: InChI=1S/C26H33F2N5O3S.C25H36N4O3S/c1-19-16-32(17-20(2)31(19)3)14-7-15-37(34,35)33(23-8-5-4-6-9-23)18-21-10-12-22(13-11-21)25-29-30-26(36-25)24(27)28;1-20-17-28(18-21(2)27(20)3)14-7-15-33(31,32)29(24-8-5-4-6-9-24)19-22-10-12-23(13-11-22)25(30)16-26/h4-6,8-13,19-20,24H,7,14-18H2,1-3H3;4-6,8-13,20-21H,7,14-19,26H2,1-3H3/t19-,20+;20-,21+
• InChIKey: LUXWHMRPQIUWOF-MLKOVCFQSA-N
• XLogP: 7.00
• TPSA: 169.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.30
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide (CID 159463869) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide?

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide is C[C@@H]1CN(CCCS(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C.C[C@@H]1CN(CCCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)C[C@H](C)N1C.

What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide?

The InChIKey is LUXWHMRPQIUWOF-MLKOVCFQSA-N. The full InChI is InChI=1S/C26H33F2N5O3S.C25H36N4O3S/c1-19-16-32(17-20(2)31(19)3)14-7-15-37(34,35)33(23-8-5-4-6-9-23)18-21-10-12-22(13-11-21)25-29-30-26(36-25)24(27)28;1-20-17-28(18-21(2)27(20)3)14-7-15-33(31,32)29(24-8-5-4-6-9-24)19-22-10-12-23(13-11-22)25(30)16-26/h4-6,8-13,19-20,24H,7,14-18H2,1-3H3;4-6,8-13,20-21H,7,14-19,26H2,1-3H3/t19-,20+;20-,21+.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide?

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide has a molecular weight of 1006.30 g/mol, XLogP of 7.00, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 159463869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).