methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

C17H17BrN2O5S2 — CID 55430428

IUPACmethyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)c1
InChIInChI=1S/C17H17BrN2O5S2/c1-25-17(22)12-10-15(26-11-12)27(23,24)20-8-6-19(7-9-20)16(21)13-4-2-3-5-14(13)18/h2-5,10-11H,6-9H2,1H3
InChIKeyHSQSNAVQPPIUEQ-UHFFFAOYSA-N
MW473.37 g/mol
LogP2.44
Rot. Bonds4

About methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 55430428) has the molecular formula C17H17BrN2O5S2 and a molecular weight of 473.37 g/mol. Its IUPAC name is methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID55430428
Molecular FormulaC17H17BrN2O5S2
Molecular Weight473.37 g/mol
Exact Mass471.98
IUPAC Namemethyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)c1
InChIInChI=1S/C17H17BrN2O5S2/c1-25-17(22)12-10-15(26-11-12)27(23,24)20-8-6-19(7-9-20)16(21)13-4-2-3-5-14(13)18/h2-5,10-11H,6-9H2,1H3
InChIKeyHSQSNAVQPPIUEQ-UHFFFAOYSA-N
XLogP2.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
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methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
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methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
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5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
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[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45386918
methyl 5-[4-(1-propanoylpiperidine-2-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 55430428) is methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Br)CC2)c1.
What is the InChIKey of methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is HSQSNAVQPPIUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S2/c1-25-17(22)12-10-15(26-11-12)27(23,24)20-8-6-19(7-9-20)16(21)13-4-2-3-5-14(13)18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 55430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).