(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

C22H27ClF3N2O4S+ — CID 2114681

About (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 2114681) has the molecular formula C22H27ClF3N2O4S+ and a molecular weight of 507.98 g/mol. Its IUPAC name is (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
• PubChem CID: 2114681
• Molecular Formula: C22H27ClF3N2O4S+
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
• SMILES: Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
• InChI: InChI=1S/C22H26ClF3N2O4S/c1-15-4-3-5-16(2)21(15)32-14-18(29)13-27-8-10-28(11-9-27)33(30,31)20-12-17(22(24,25)26)6-7-19(20)23/h3-7,12,18,29H,8-11,13-14H2,1-2H3/p+1/t18-/m0/s1
• InChIKey: IFNAGGBQKGXCPA-SFHVURJKSA-O
• XLogP: 2.30
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 2114681) is (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.

What is the InChIKey of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?

The InChIKey is IFNAGGBQKGXCPA-SFHVURJKSA-O. The full InChI is InChI=1S/C22H26ClF3N2O4S/c1-15-4-3-5-16(2)21(15)32-14-18(29)13-27-8-10-28(11-9-27)33(30,31)20-12-17(22(24,25)26)6-7-19(20)23/h3-7,12,18,29H,8-11,13-14H2,1-2H3/p+1/t18-/m0/s1.

What are the key properties of (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?

(2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 507.98 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 2114681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).