2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole

C44H40Cl4F6N6O6S4 — CID 87572885

About 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole

2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole (PubChem CID 87572885) has the molecular formula C44H40Cl4F6N6O6S4 and a molecular weight of 1132.91 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole
• PubChem CID: 87572885
• Molecular Formula: C44H40Cl4F6N6O6S4
• Molecular Weight: 1132.91 g/mol
• Exact Mass: 1130.06
• IUPAC Name: 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole
• SMILES: COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c(OC)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(Cc3ccc(Cl)cc3Cl)cs2)CC1
• InChI: InChI=1S/C23H23ClF3N3O4S2.C21H17Cl3F3N3O2S2/c1-33-18-5-3-15(20(13-18)34-2)11-17-14-35-22(28-17)29-7-9-30(10-8-29)36(31,32)21-12-16(23(25,26)27)4-6-19(21)24;22-15-3-1-13(18(24)11-15)9-16-12-33-20(28-16)29-5-7-30(8-6-29)34(31,32)19-10-14(21(25,26)27)2-4-17(19)23/h3-6,12-14H,7-11H2,1-2H3;1-4,10-12H,5-9H2
• InChIKey: CCSKYHHSQOOFBX-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 125.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.91
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole?

The IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole (CID 87572885) is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole?

The canonical SMILES for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole is COc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c(OC)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(Cc3ccc(Cl)cc3Cl)cs2)CC1.

What is the InChIKey of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole?

The InChIKey is CCSKYHHSQOOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O4S2.C21H17Cl3F3N3O2S2/c1-33-18-5-3-15(20(13-18)34-2)11-17-14-35-22(28-17)29-7-9-30(10-8-29)36(31,32)21-12-16(23(25,26)27)4-6-19(21)24;22-15-3-1-13(18(24)11-15)9-16-12-33-20(28-16)29-5-7-30(8-6-29)34(31,32)19-10-14(21(25,26)27)2-4-17(19)23/h3-6,12-14H,7-11H2,1-2H3;1-4,10-12H,5-9H2.

What are the key properties of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole?

2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole has a molecular weight of 1132.91 g/mol, XLogP of 11.16, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87572885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).