3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium

C32H37Cl2F2N4O3S2+ — CID 53250625

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

3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium (PubChem CID 53250625) has the molecular formula C32H37Cl2F2N4O3S2+ and a molecular weight of 698.71 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium
• PubChem CID: 53250625
• Molecular Formula: C32H37Cl2F2N4O3S2+
• Molecular Weight: 698.71 g/mol
• Exact Mass: 697.16
• IUPAC Name: 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3cc(S(=O)(=O)NCCC[N+](C)(C)C)c(F)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C32H37Cl2F2N4O3S2/c1-32(2,22-8-13-25(33)28(17-22)43-6)30-19-37-31(39(30)24-11-9-23(35)10-12-24)44-20-21-16-29(27(36)18-26(21)34)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: UXGVODFPURWQFW-UHFFFAOYSA-N
• XLogP: 7.46
• 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	698.71
LogP ≤ 5	7.46
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-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium?

The IUPAC name of 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium (CID 53250625) is 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium is COc1cc(C(C)(C)c2cnc(SCc3cc(S(=O)(=O)NCCC[N+](C)(C)C)c(F)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

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

The InChIKey is UXGVODFPURWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2F2N4O3S2/c1-32(2,22-8-13-25(33)28(17-22)43-6)30-19-37-31(39(30)24-11-9-23(35)10-12-24)44-20-21-16-29(27(36)18-26(21)34)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-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium?

3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium has a molecular weight of 698.71 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]sulfonylamino]propyl-trimethylazanium is sourced from PubChem (CID 53250625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).