2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole

C19H18BrN3O2S2 — CID 46907673

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C19H18BrN3O2S2/c20-16-8-6-15(7-9-16)18-14-26-19(21-18)22-10-12-23(13-11-22)27(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13H2
InChIKeyWJHRKVBBKSREJF-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole

2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 46907673) has the molecular formula C19H18BrN3O2S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID46907673
Molecular FormulaC19H18BrN3O2S2
Molecular Weight464.41 g/mol
Exact Mass463.00
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C19H18BrN3O2S2/c20-16-8-6-15(7-9-16)18-14-26-19(21-18)22-10-12-23(13-11-22)27(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13H2
InChIKeyWJHRKVBBKSREJF-UHFFFAOYSA-N
XLogP4.08
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 46907673) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole is O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is WJHRKVBBKSREJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S2/c20-16-8-6-15(7-9-16)18-14-26-19(21-18)22-10-12-23(13-11-22)27(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 464.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 46907673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).