1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone

C13H17BrN2O3S3 — CID 55774135

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O3S3/c1-2-9-20-10-12(17)15-5-7-16(8-6-15)22(18,19)13-4-3-11(14)21-13/h2-4H,1,5-10H2
InChIKeyPLFHWOBZJNGWSH-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.26
Rot. Bonds6

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone (PubChem CID 55774135) has the molecular formula C13H17BrN2O3S3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
PubChem CID55774135
Molecular FormulaC13H17BrN2O3S3
Molecular Weight425.40 g/mol
Exact Mass423.96
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O3S3/c1-2-9-20-10-12(17)15-5-7-16(8-6-15)22(18,19)13-4-3-11(14)21-13/h2-4H,1,5-10H2
InChIKeyPLFHWOBZJNGWSH-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
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-(4-methylphenyl)ethanone
CID 17145704
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
CID 60546194
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55630970
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone (CID 55774135) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone is C=CCSCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The InChIKey is PLFHWOBZJNGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S3/c1-2-9-20-10-12(17)15-5-7-16(8-6-15)22(18,19)13-4-3-11(14)21-13/h2-4H,1,5-10H2.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone has a molecular weight of 425.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone is sourced from PubChem (CID 55774135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).