2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole

C44H46Br2Cl2N6O5S4 — CID 87551181

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole
SMILESCCOc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1.CCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H23BrClN3O3S2.C22H23BrClN3O2S2/c1-2-30-19-6-3-16(4-7-19)13-18-15-31-22(25-18)26-9-11-27(12-10-26)32(28,29)21-8-5-17(23)14-20(21)24;1-2-16-3-5-17(6-4-16)13-19-15-30-22(25-19)26-9-11-27(12-10-26)31(28,29)21-8-7-18(23)14-20(21)24/h3-8,14-15H,2,9-13H2,1H3;3-8,14-15H,2,9-13H2,1H3
InChIKeyRKOQKCUESIZGTL-UHFFFAOYSA-N
MW1097.87 g/mol
LogP10.28
Rot. Bonds13

About 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole

2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole (PubChem CID 87551181) has the molecular formula C44H46Br2Cl2N6O5S4 and a molecular weight of 1097.87 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole
PubChem CID87551181
Molecular FormulaC44H46Br2Cl2N6O5S4
Molecular Weight1097.87 g/mol
Exact Mass1094.02
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole
SMILESCCOc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1.CCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H23BrClN3O3S2.C22H23BrClN3O2S2/c1-2-30-19-6-3-16(4-7-19)13-18-15-31-22(25-18)26-9-11-27(12-10-26)32(28,29)21-8-5-17(23)14-20(21)24;1-2-16-3-5-17(6-4-16)13-19-15-30-22(25-19)26-9-11-27(12-10-26)31(28,29)21-8-7-18(23)14-20(21)24/h3-8,14-15H,2,9-13H2,1H3;3-8,14-15H,2,9-13H2,1H3
InChIKeyRKOQKCUESIZGTL-UHFFFAOYSA-N
XLogP10.28
TPSA116.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.87
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole (CID 87551181) is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole is CCOc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1.CCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)cc1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole?
The InChIKey is RKOQKCUESIZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O3S2.C22H23BrClN3O2S2/c1-2-30-19-6-3-16(4-7-19)13-18-15-31-22(25-18)26-9-11-27(12-10-26)32(28,29)21-8-5-17(23)14-20(21)24;1-2-16-3-5-17(6-4-16)13-19-15-30-22(25-19)26-9-11-27(12-10-26)31(28,29)21-8-7-18(23)14-20(21)24/h3-8,14-15H,2,9-13H2,1H3;3-8,14-15H,2,9-13H2,1H3.
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole?
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole has a molecular weight of 1097.87 g/mol, XLogP of 10.28, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethoxyphenyl)methyl]-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87551181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).