3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C27H26F2N4O4S2 — CID 2376722

About 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2376722) has the molecular formula C27H26F2N4O4S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 2376722
• Molecular Formula: C27H26F2N4O4S2
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.14
• IUPAC Name: 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C27H26F2N4O4S2/c1-3-32(4-2)39(35,36)23-12-8-9-20(17-23)25-30-31-27(33(25)21-10-6-5-7-11-21)38-18-24(34)19-13-15-22(16-14-19)37-26(28)29/h5-17,26H,3-4,18H2,1-2H3
• InChIKey: PYXTXCOLLLGABN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2376722) is 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2-c2ccccc2)c1.

What is the InChIKey of 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?

The InChIKey is PYXTXCOLLLGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S2/c1-3-32(4-2)39(35,36)23-12-8-9-20(17-23)25-30-31-27(33(25)21-10-6-5-7-11-21)38-18-24(34)19-13-15-22(16-14-19)37-26(28)29/h5-17,26H,3-4,18H2,1-2H3.

What are the key properties of 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?

3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 572.66 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2376722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).