1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one

C13H17BrN2O3S2 — CID 9298516

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O3S2/c1-10(2)9-12(17)15-5-7-16(8-6-15)21(18,19)13-4-3-11(14)20-13/h3-4,9H,5-8H2,1-2H3
InChIKeyDRHOCLGZYBJTSX-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.31
Rot. Bonds3

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 9298516) has the molecular formula C13H17BrN2O3S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
PubChem CID9298516
Molecular FormulaC13H17BrN2O3S2
Molecular Weight393.33 g/mol
Exact Mass391.99
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O3S2/c1-10(2)9-12(17)15-5-7-16(8-6-15)21(18,19)13-4-3-11(14)20-13/h3-4,9H,5-8H2,1-2H3
InChIKeyDRHOCLGZYBJTSX-UHFFFAOYSA-N
XLogP2.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166406230
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684961
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
CID 60546194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one (CID 9298516) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is DRHOCLGZYBJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S2/c1-10(2)9-12(17)15-5-7-16(8-6-15)21(18,19)13-4-3-11(14)20-13/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 393.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 9298516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).