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

C32H36Cl2F2N4O3S2 — CID 53250620

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

[2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide (PubChem CID 53250620) has the molecular formula C32H36Cl2F2N4O3S2 and a molecular weight of 697.70 g/mol. Its IUPAC name is [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide.

Molecular Properties

• Compound Name: [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide
• PubChem CID: 53250620
• Molecular Formula: C32H36Cl2F2N4O3S2
• Molecular Weight: 697.70 g/mol
• Exact Mass: 696.16
• IUPAC Name: [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3cc(S(=O)(=O)[N-]CCC[N+](C)(C)C)c(Cl)cc3F)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C32H36Cl2F2N4O3S2/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(26(34)18-27(21)36)45(41,42)38-14-7-15-40(3,4)5/h8-13,16-19H,7,14-15,20H2,1-6H3
• InChIKey: SAAGLVBNXOZHSW-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 75.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.70
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
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 [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide?

The IUPAC name of [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide (CID 53250620) is [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide.

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

The canonical SMILES for [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide is COc1cc(C(C)(C)c2cnc(SCc3cc(S(=O)(=O)[N-]CCC[N+](C)(C)C)c(Cl)cc3F)n2-c2ccc(F)cc2)ccc1Cl.

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

The InChIKey is SAAGLVBNXOZHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2F2N4O3S2/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(26(34)18-27(21)36)45(41,42)38-14-7-15-40(3,4)5/h8-13,16-19H,7,14-15,20H2,1-6H3.

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

[2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide has a molecular weight of 697.70 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-4-fluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]azanide is sourced from PubChem (CID 53250620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).