[[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium

C21H23ClF3N2O4S+ — CID 143144714

About [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium

[[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 143144714) has the molecular formula C21H23ClF3N2O4S+ and a molecular weight of 491.94 g/mol. Its IUPAC name is [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

• Compound Name: [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium
• PubChem CID: 143144714
• Molecular Formula: C21H23ClF3N2O4S+
• Molecular Weight: 491.94 g/mol
• Exact Mass: 491.10
• IUPAC Name: [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium
• SMILES: [H][O+]=S(=O)(c1cccc(CC(=O)O)c1)N1[C@H](C)CN(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]1C
• InChI: InChI=1S/C21H22ClF3N2O4S/c1-13-11-26(16-6-7-18(19(22)10-16)21(23,24)25)12-14(2)27(13)32(30,31)17-5-3-4-15(8-17)9-20(28)29/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,28,29)/p+1/t13-,14+
• InChIKey: AUTKNLORMGOANG-OKILXGFUSA-O
• XLogP: 4.43
• TPSA: 82.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium?

The IUPAC name of [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium (CID 143144714) is [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium.

What is the SMILES notation for [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium?

The canonical SMILES for [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(c1cccc(CC(=O)O)c1)N1[C@H](C)CN(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]1C.

What is the InChIKey of [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium?

The InChIKey is AUTKNLORMGOANG-OKILXGFUSA-O. The full InChI is InChI=1S/C21H22ClF3N2O4S/c1-13-11-26(16-6-7-18(19(22)10-16)21(23,24)25)12-14(2)27(13)32(30,31)17-5-3-4-15(8-17)9-20(28)29/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,28,29)/p+1/t13-,14+.

What are the key properties of [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium?

[[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 491.94 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(carboxymethyl)phenyl]-[(2S,6R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperazin-1-yl]-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 143144714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).