1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C17H17BrN6O3S2 — CID 55630970

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17BrN6O3S2/c18-15-5-6-17(28-15)29(26,27)23-9-7-22(8-10-23)16(25)11-13-1-3-14(4-2-13)24-12-19-20-21-24/h1-6,12H,7-11H2
InChIKeyWLWCSJQXMRTIBK-UHFFFAOYSA-N
MW497.40 g/mol
LogP1.56
Rot. Bonds5

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 55630970) has the molecular formula C17H17BrN6O3S2 and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID55630970
Molecular FormulaC17H17BrN6O3S2
Molecular Weight497.40 g/mol
Exact Mass496.00
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H17BrN6O3S2/c18-15-5-6-17(28-15)29(26,27)23-9-7-22(8-10-23)16(25)11-13-1-3-14(4-2-13)24-12-19-20-21-24/h1-6,12H,7-11H2
InChIKeyWLWCSJQXMRTIBK-UHFFFAOYSA-N
XLogP1.56
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
2-(4-chlorophenyl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 18273497
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 55630970) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is WLWCSJQXMRTIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3S2/c18-15-5-6-17(28-15)29(26,27)23-9-7-22(8-10-23)16(25)11-13-1-3-14(4-2-13)24-12-19-20-21-24/h1-6,12H,7-11H2.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 497.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 55630970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).