[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C18H17BrN4O3S2 — CID 20910793

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyQJMSXJJTZZIUAO-UHFFFAOYSA-N
MW481.40 g/mol
LogP3.05
Rot. Bonds4

About [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 20910793) has the molecular formula C18H17BrN4O3S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID20910793
Molecular FormulaC18H17BrN4O3S2
Molecular Weight481.40 g/mol
Exact Mass479.99
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H17BrN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyQJMSXJJTZZIUAO-UHFFFAOYSA-N
XLogP3.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorobenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910797
1-[(5-Chlorothiophen-2-YL)sulfonyl]-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910799
1-(2,4-Dimethylbenzenesulfonyl)-4-[3-(thiophen-2-YL)-1H-pyrazole-5-carbonyl]piperazine
CID 20910800
1-[(5-Chlorothiophen-2-YL)sulfonyl]-4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazine
CID 20910818
1-[3-(4-Bromophenyl)-1H-pyrazole-5-carbonyl]-4-[(5-chlorothiophen-2-YL)sulfonyl]piperazine
CID 16021253
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021221
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(2,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021225
1-(4-Bromobenzenesulfonyl)-4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021229
1-[3-(4-Bromophenyl)-1H-pyrazole-5-carbonyl]-4-[(5-bromothiophen-2-YL)sulfonyl]piperazine
CID 16021251
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazine
CID 16021259
1H-indazol-3-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17394946
1-(2-fluorophenyl)-4-[(3-thien-2-yl-1H-pyrazol-5-yl)carbonyl]piperazine
CID 20906445

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 20910793) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is QJMSXJJTZZIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S2/c19-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)18(24)16-12-15(20-21-16)17-2-1-11-27-17/h1-6,11-12H,7-10H2,(H,20,21).
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 481.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 20910793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).