1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine

C16H18Br2N2O2S2 — CID 5003165

IUPAC1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)c1
InChIInChI=1S/C16H18Br2N2O2S2/c1-11-3-4-12(2)14(9-11)19-5-7-20(8-6-19)24(21,22)15-10-13(17)16(18)23-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJWXMNAXWMSFMTD-UHFFFAOYSA-N
MW494.27 g/mol
LogP4.40
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine

1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine (PubChem CID 5003165) has the molecular formula C16H18Br2N2O2S2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
PubChem CID5003165
Molecular FormulaC16H18Br2N2O2S2
Molecular Weight494.27 g/mol
Exact Mass491.92
IUPAC Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)c1
InChIInChI=1S/C16H18Br2N2O2S2/c1-11-3-4-12(2)14(9-11)19-5-7-20(8-6-19)24(21,22)15-10-13(17)16(18)23-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJWXMNAXWMSFMTD-UHFFFAOYSA-N
XLogP4.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine (CID 5003165) is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)c1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine?
The InChIKey is JWXMNAXWMSFMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O2S2/c1-11-3-4-12(2)14(9-11)19-5-7-20(8-6-19)24(21,22)15-10-13(17)16(18)23-15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine?
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine has a molecular weight of 494.27 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine is sourced from PubChem (CID 5003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).