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

C33H33ClF3N5O3S2 — CID 53250783

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

[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide (PubChem CID 53250783) has the molecular formula C33H33ClF3N5O3S2 and a molecular weight of 704.24 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide.

Molecular Properties

• Compound Name: [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide
• PubChem CID: 53250783
• Molecular Formula: C33H33ClF3N5O3S2
• Molecular Weight: 704.24 g/mol
• Exact Mass: 703.17
• IUPAC Name: [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)[N-]CCCn4cc[n+](C)c4)cc3Cl)n2-c2ccc(F)cc2)ccc1F
• InChI: InChI=1S/C33H33ClF3N5O3S2/c1-33(2,22-6-11-28(36)30(16-22)45-4)31-19-38-32(42(31)24-9-7-23(35)8-10-24)46-20-26-27(34)17-25(18-29(26)37)47(43,44)39-12-5-13-41-15-14-40(3)21-41/h6-11,14-19,21H,5,12-13,20H2,1-4H3
• InChIKey: XLLRHZMGSDLAMY-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 84.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.24
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide (CID 53250783) is [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide.

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

The canonical SMILES for [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)[N-]CCCn4cc[n+](C)c4)cc3Cl)n2-c2ccc(F)cc2)ccc1F.

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

The InChIKey is XLLRHZMGSDLAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N5O3S2/c1-33(2,22-6-11-28(36)30(16-22)45-4)31-19-38-32(42(31)24-9-7-23(35)8-10-24)46-20-26-27(34)17-25(18-29(26)37)47(43,44)39-12-5-13-41-15-14-40(3)21-41/h6-11,14-19,21H,5,12-13,20H2,1-4H3.

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

[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide has a molecular weight of 704.24 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-[3-(3-methylimidazol-3-ium-1-yl)propyl]azanide is sourced from PubChem (CID 53250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).