1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine

C13H13BrClN3O2S2 — CID 133351705

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H13BrClN3O2S2/c14-12-1-2-13(21-12)22(19,20)18-7-5-17(6-8-18)11-3-4-16-9-10(11)15/h1-4,9H,5-8H2
InChIKeyNDXXNGGFIZLMTJ-UHFFFAOYSA-N
MW422.76 g/mol
LogP3.07
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine (PubChem CID 133351705) has the molecular formula C13H13BrClN3O2S2 and a molecular weight of 422.76 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine
PubChem CID133351705
Molecular FormulaC13H13BrClN3O2S2
Molecular Weight422.76 g/mol
Exact Mass420.93
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H13BrClN3O2S2/c14-12-1-2-13(21-12)22(19,20)18-7-5-17(6-8-18)11-3-4-16-9-10(11)15/h1-4,9H,5-8H2
InChIKeyNDXXNGGFIZLMTJ-UHFFFAOYSA-N
XLogP3.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(3-chloro-4-pyridinyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 133352307
1-(3-chloro-4-pyridinyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 136512660
4-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355490
1-(3-chloro-4-pyridinyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 133358239
4-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 133358884
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
CID 133375031
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine (CID 133351705) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine?
The InChIKey is NDXXNGGFIZLMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2S2/c14-12-1-2-13(21-12)22(19,20)18-7-5-17(6-8-18)11-3-4-16-9-10(11)15/h1-4,9H,5-8H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine has a molecular weight of 422.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine is sourced from PubChem (CID 133351705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).