2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

C39H35Br3Cl2N6O5S4 — CID 87551439

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)c1.O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H19BrClN3O3S2.C19H16Br2ClN3O2S2/c1-28-16-4-2-3-14(11-16)18-13-29-20(23-18)24-7-9-25(10-8-24)30(26,27)19-6-5-15(21)12-17(19)22;20-14-3-1-2-13(10-14)17-12-28-19(23-17)24-6-8-25(9-7-24)29(26,27)18-5-4-15(21)11-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2
InChIKeyHYJFASOYNXQHCZ-UHFFFAOYSA-N
MW1106.63 g/mol
LogP10.24
Rot. Bonds9

About 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 87551439) has the molecular formula C39H35Br3Cl2N6O5S4 and a molecular weight of 1106.63 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
PubChem CID87551439
Molecular FormulaC39H35Br3Cl2N6O5S4
Molecular Weight1106.63 g/mol
Exact Mass1101.85
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)c1.O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H19BrClN3O3S2.C19H16Br2ClN3O2S2/c1-28-16-4-2-3-14(11-16)18-13-29-20(23-18)24-7-9-25(10-8-24)30(26,27)19-6-5-15(21)12-17(19)22;20-14-3-1-2-13(10-14)17-12-28-19(23-17)24-6-8-25(9-7-24)29(26,27)18-5-4-15(21)11-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2
InChIKeyHYJFASOYNXQHCZ-UHFFFAOYSA-N
XLogP10.24
TPSA116.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.63
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-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-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 87551439) is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)n2)c1.O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is HYJFASOYNXQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O3S2.C19H16Br2ClN3O2S2/c1-28-16-4-2-3-14(11-16)18-13-29-20(23-18)24-7-9-25(10-8-24)30(26,27)19-6-5-15(21)12-17(19)22;20-14-3-1-2-13(10-14)17-12-28-19(23-17)24-6-8-25(9-7-24)29(26,27)18-5-4-15(21)11-16(18)22/h2-6,11-13H,7-10H2,1H3;1-5,10-12H,6-9H2.
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 1106.63 g/mol, XLogP of 10.24, 9 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-(3-bromophenyl)-1,3-thiazole;2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 87551439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).