[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide

C33H36Cl2F2N4O3S2 — CID 53250787

About [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide

[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide (PubChem CID 53250787) has the molecular formula C33H36Cl2F2N4O3S2 and a molecular weight of 709.71 g/mol. Its IUPAC name is [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide.

Molecular Properties

• Compound Name: [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide
• PubChem CID: 53250787
• Molecular Formula: C33H36Cl2F2N4O3S2
• Molecular Weight: 709.71 g/mol
• Exact Mass: 708.16
• IUPAC Name: [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)[N-][C@H]4CCC[N+](C)(C)C4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C33H36Cl2F2N4O3S2/c1-33(2,21-8-13-27(34)30(15-21)44-5)31-18-38-32(40(31)24-11-9-22(36)10-12-24)45-20-26-28(35)16-25(17-29(26)37)46(42,43)39-23-7-6-14-41(3,4)19-23/h8-13,15-18,23H,6-7,14,19-20H2,1-5H3/t23-/m0/s1
• InChIKey: XHSHLVSAZKTOFU-QHCPKHFHSA-N
• XLogP: 8.39
• TPSA: 75.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	8.39
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-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide?

The IUPAC name of [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide (CID 53250787) is [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide.

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

The canonical SMILES for [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)[N-][C@H]4CCC[N+](C)(C)C4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

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

The InChIKey is XHSHLVSAZKTOFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36Cl2F2N4O3S2/c1-33(2,21-8-13-27(34)30(15-21)44-5)31-18-38-32(40(31)24-11-9-22(36)10-12-24)45-20-26-28(35)16-25(17-29(26)37)46(42,43)39-23-7-6-14-41(3,4)19-23/h8-13,15-18,23H,6-7,14,19-20H2,1-5H3/t23-/m0/s1.

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

[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide has a molecular weight of 709.71 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonyl-[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]azanide is sourced from PubChem (CID 53250787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).