1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one

C15H23BrN2O3S3 — CID 60546194

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN2O3S3/c1-3-4-11-22-12(2)15(19)17-7-9-18(10-8-17)24(20,21)14-6-5-13(16)23-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyJNGJOMXLPHPJRW-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.27
Rot. Bonds7

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one (PubChem CID 60546194) has the molecular formula C15H23BrN2O3S3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
PubChem CID60546194
Molecular FormulaC15H23BrN2O3S3
Molecular Weight455.47 g/mol
Exact Mass454.01
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN2O3S3/c1-3-4-11-22-12(2)15(19)17-7-9-18(10-8-17)24(20,21)14-6-5-13(16)23-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyJNGJOMXLPHPJRW-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-(5-bromothiophen-2-yl)sulfonyl-4-butylsulfonylpiperazine
CID 17264581
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
[1-[(2S)-2-butylsulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 95338369
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
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
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]prop-2-en-1-one
CID 166406230

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one (CID 60546194) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one is CCCCSC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one?
The InChIKey is JNGJOMXLPHPJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S3/c1-3-4-11-22-12(2)15(19)17-7-9-18(10-8-17)24(20,21)14-6-5-13(16)23-14/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-butylsulfanylpropan-1-one has a molecular weight of 455.47 g/mol, XLogP of 3.27, 7 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-butylsulfanylpropan-1-one is sourced from PubChem (CID 60546194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).