tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate

C26H34Cl2FN2O5S+ — CID 178149891

About tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate

tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate (PubChem CID 178149891) has the molecular formula C26H34Cl2FN2O5S+ and a molecular weight of 576.54 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate
• PubChem CID: 178149891
• Molecular Formula: C26H34Cl2FN2O5S+
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.15
• IUPAC Name: tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate
• SMILES: Cc1ccc(C(CN2CC[N+](C)(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2ccc(S(=O)(=O)Cl)c(Cl)c2)cc1F
• InChI: InChI=1S/C26H34Cl2FN2O5S/c1-17-7-8-19(13-22(17)29)23(35-20-9-10-24(21(27)14-20)37(28,33)34)16-30-11-12-31(6,18(2)15-30)25(32)36-26(3,4)5/h7-10,13-14,18,23H,11-12,15-16H2,1-6H3/q+1/t18-,23?,31?/m1/s1
• InChIKey: VBXTXITYVFDCSL-BVEPEHQQSA-N
• XLogP: 5.92
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	5.92
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 tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate (CID 178149891) is tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate is Cc1ccc(C(CN2CC[N+](C)(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2ccc(S(=O)(=O)Cl)c(Cl)c2)cc1F.

What is the InChIKey of tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate?

The InChIKey is VBXTXITYVFDCSL-BVEPEHQQSA-N. The full InChI is InChI=1S/C26H34Cl2FN2O5S/c1-17-7-8-19(13-22(17)29)23(35-20-9-10-24(21(27)14-20)37(28,33)34)16-30-11-12-31(6,18(2)15-30)25(32)36-26(3,4)5/h7-10,13-14,18,23H,11-12,15-16H2,1-6H3/q+1/t18-,23?,31?/m1/s1.

What are the key properties of tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate?

tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate has a molecular weight of 576.54 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).