3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium

C33H39ClF3N4O3S2+ — CID 53251605

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

3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium (PubChem CID 53251605) has the molecular formula C33H39ClF3N4O3S2+ and a molecular weight of 696.28 g/mol. Its IUPAC name is 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium
• PubChem CID: 53251605
• Molecular Formula: C33H39ClF3N4O3S2+
• Molecular Weight: 696.28 g/mol
• Exact Mass: 695.21
• IUPAC Name: 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(C)CCC[N+](C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1F
• InChI: InChI=1S/C33H39ClF3N4O3S2/c1-33(2,22-9-14-28(36)30(17-22)44-7)31-20-38-32(40(31)24-12-10-23(35)11-13-24)45-21-26-27(34)18-25(19-29(26)37)46(42,43)39(3)15-8-16-41(4,5)6/h9-14,17-20H,8,15-16,21H2,1-7H3/q+1
• InChIKey: XGCNWHIHSUHPQA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.28
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium (CID 53251605) is 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(C)CCC[N+](C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1F.

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

The InChIKey is XGCNWHIHSUHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF3N4O3S2/c1-33(2,22-9-14-28(36)30(17-22)44-7)31-20-38-32(40(31)24-12-10-23(35)11-13-24)45-21-26-27(34)18-25(19-29(26)37)46(42,43)39(3)15-8-16-41(4,5)6/h9-14,17-20H,8,15-16,21H2,1-7H3/q+1.

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

3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium has a molecular weight of 696.28 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-methylamino]propyl-trimethylazanium is sourced from PubChem (CID 53251605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).