3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium

C32H37F4N4O3S2+ — CID 53250170

About 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium

3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium (PubChem CID 53250170) has the molecular formula C32H37F4N4O3S2+ and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium
• PubChem CID: 53250170
• Molecular Formula: C32H37F4N4O3S2+
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.22
• IUPAC Name: 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1F
• InChI: InChI=1S/C32H37F4N4O3S2/c1-32(2,21-8-13-26(34)29(16-21)43-6)30-19-37-31(39(30)23-11-9-22(33)10-12-23)44-20-25-27(35)17-24(18-28(25)36)45(41,42)38-14-7-15-40(3,4)5/h8-13,16-19,38H,7,14-15,20H2,1-6H3/q+1
• InChIKey: FOZZZMOJYNJXLP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium?

The IUPAC name of 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium (CID 53250170) is 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium?

The canonical SMILES for 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1F.

What is the InChIKey of 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium?

The InChIKey is FOZZZMOJYNJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N4O3S2/c1-32(2,21-8-13-26(34)29(16-21)43-6)30-19-37-31(39(30)23-11-9-22(33)10-12-23)44-20-25-27(35)17-24(18-28(25)36)45(41,42)38-14-7-15-40(3,4)5/h8-13,16-19,38H,7,14-15,20H2,1-6H3/q+1.

What are the key properties of 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium?

3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium has a molecular weight of 665.80 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-difluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonylamino]propyl-trimethylazanium is sourced from PubChem (CID 53250170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).