1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine

C16H17BrCl2N2O3S2 — CID 3667713

IUPAC1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine
SMILESCCOc1ccc(N2CCN(S(=O)(=O)c3c(Cl)sc(Cl)c3Br)CC2)cc1
InChIInChI=1S/C16H17BrCl2N2O3S2/c1-2-24-12-5-3-11(4-6-12)20-7-9-21(10-8-20)26(22,23)14-13(17)15(18)25-16(14)19/h3-6H,2,7-10H2,1H3
InChIKeyFJNJDWISMCKPMC-UHFFFAOYSA-N
MW500.27 g/mol
LogP4.73
Rot. Bonds5

About 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine

1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine (PubChem CID 3667713) has the molecular formula C16H17BrCl2N2O3S2 and a molecular weight of 500.27 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine
PubChem CID3667713
Molecular FormulaC16H17BrCl2N2O3S2
Molecular Weight500.27 g/mol
Exact Mass497.92
IUPAC Name1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine
SMILESCCOc1ccc(N2CCN(S(=O)(=O)c3c(Cl)sc(Cl)c3Br)CC2)cc1
InChIInChI=1S/C16H17BrCl2N2O3S2/c1-2-24-12-5-3-11(4-6-12)20-7-9-21(10-8-20)26(22,23)14-13(17)15(18)25-16(14)19/h3-6H,2,7-10H2,1H3
InChIKeyFJNJDWISMCKPMC-UHFFFAOYSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 23854150
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-ethoxyphenyl)piperazine
CID 113077495
1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 3720824
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylpyrrolidine
CID 2805381
1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 3554016
1-[4-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 23737547
4-(4-ethoxyphenyl)-N-ethyl-N-methylpiperazine-1-sulfonamide
CID 167248237
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine?
The IUPAC name of 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine (CID 3667713) is 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine?
The canonical SMILES for 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine is CCOc1ccc(N2CCN(S(=O)(=O)c3c(Cl)sc(Cl)c3Br)CC2)cc1.
What is the InChIKey of 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine?
The InChIKey is FJNJDWISMCKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2O3S2/c1-2-24-12-5-3-11(4-6-12)20-7-9-21(10-8-20)26(22,23)14-13(17)15(18)25-16(14)19/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine?
1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine has a molecular weight of 500.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonyl-4-(4-ethoxyphenyl)piperazine is sourced from PubChem (CID 3667713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).