N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide

C23H25F4N5O3S2 — CID 153258944

About N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide (PubChem CID 153258944) has the molecular formula C23H25F4N5O3S2 and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide
• PubChem CID: 153258944
• Molecular Formula: C23H25F4N5O3S2
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide
• SMILES: C=S(=C)(C)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1
• InChI: InChI=1S/C23H25F4N5O3S2/c1-36(2,3)30-11-13-31(14-12-30)37(33,34)32(19-7-5-4-6-8-19)16-18-10-9-17(15-20(18)24)21-28-29-22(35-21)23(25,26)27/h4-10,15H,1-2,11-14,16H2,3H3
• InChIKey: WUVIXZSFOGUYAY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide?

The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide (CID 153258944) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide.

What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide?

The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide is C=S(=C)(C)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2ccccc2)CC1.

What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide?

The InChIKey is WUVIXZSFOGUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3S2/c1-36(2,3)30-11-13-31(14-12-30)37(33,34)32(19-7-5-4-6-8-19)16-18-10-9-17(15-20(18)24)21-28-29-22(35-21)23(25,26)27/h4-10,15H,1-2,11-14,16H2,3H3.

What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide?

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide has a molecular weight of 559.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 153258944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).