4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

C41H35BrCl2F6N6O5S4 — CID 87552396

IUPAC4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C21H19ClF3N3O3S2.C20H16BrClF3N3O2S2/c1-31-16-4-2-3-14(11-16)18-13-32-20(26-18)27-7-9-28(10-8-27)33(29,30)19-12-15(21(23,24)25)5-6-17(19)22;21-15-3-1-2-13(10-15)17-12-31-19(26-17)27-6-8-28(9-7-27)32(29,30)18-11-14(20(23,24)25)4-5-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2
InChIKeyKZVGJHORLAECAA-UHFFFAOYSA-N
MW1084.83 g/mol
LogP10.76
Rot. Bonds9

About 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 87552396) has the molecular formula C41H35BrCl2F6N6O5S4 and a molecular weight of 1084.83 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
PubChem CID87552396
Molecular FormulaC41H35BrCl2F6N6O5S4
Molecular Weight1084.83 g/mol
Exact Mass1082.00
IUPAC Name4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C21H19ClF3N3O3S2.C20H16BrClF3N3O2S2/c1-31-16-4-2-3-14(11-16)18-13-32-20(26-18)27-7-9-28(10-8-27)33(29,30)19-12-15(21(23,24)25)5-6-17(19)22;21-15-3-1-2-13(10-15)17-12-31-19(26-17)27-6-8-28(9-7-27)32(29,30)18-11-14(20(23,24)25)4-5-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2
InChIKeyKZVGJHORLAECAA-UHFFFAOYSA-N
XLogP10.76
TPSA116.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.83
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 87552396) is 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is KZVGJHORLAECAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S2.C20H16BrClF3N3O2S2/c1-31-16-4-2-3-14(11-16)18-13-32-20(26-18)27-7-9-28(10-8-27)33(29,30)19-12-15(21(23,24)25)5-6-17(19)22;21-15-3-1-2-13(10-15)17-12-31-19(26-17)27-6-8-28(9-7-27)32(29,30)18-11-14(20(23,24)25)4-5-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2.
What are the key properties of 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 1084.83 g/mol, XLogP of 10.76, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 87552396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).