1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine

C21H27BrN2O2S — CID 91669810

IUPAC1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
SMILESCc1cc(C)c(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)c(C)c1
InChIInChI=1S/C21H27BrN2O2S/c1-14-10-17(4)21(18(5)11-14)23-6-8-24(9-7-23)27(25,26)20-13-16(3)15(2)12-19(20)22/h10-13H,6-9H2,1-5H3
InChIKeyKHGMKBOHYUSVGX-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.50
Rot. Bonds3

About 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine

1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine (PubChem CID 91669810) has the molecular formula C21H27BrN2O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
PubChem CID91669810
Molecular FormulaC21H27BrN2O2S
Molecular Weight451.43 g/mol
Exact Mass450.10
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
SMILESCc1cc(C)c(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)c(C)c1
InChIInChI=1S/C21H27BrN2O2S/c1-14-10-17(4)21(18(5)11-14)23-6-8-24(9-7-23)27(25,26)20-13-16(3)15(2)12-19(20)22/h10-13H,6-9H2,1-5H3
InChIKeyKHGMKBOHYUSVGX-UHFFFAOYSA-N
XLogP4.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 1295231
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 2137807
1-(2,4-dibromo-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 50876773
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669807
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 1088778
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655
1-(4-ethoxynaphthalen-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669820
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
1-(2,6-difluorophenyl)-4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazine
CID 113081312

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine?
The IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine (CID 91669810) is 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine is Cc1cc(C)c(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)CC2)c(C)c1.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine?
The InChIKey is KHGMKBOHYUSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2S/c1-14-10-17(4)21(18(5)11-14)23-6-8-24(9-7-23)27(25,26)20-13-16(3)15(2)12-19(20)22/h10-13H,6-9H2,1-5H3.
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine?
1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine has a molecular weight of 451.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine is sourced from PubChem (CID 91669810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).