1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine

C21H26N6O2S — CID 29339887

IUPAC1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-4-7-19(8-5-16)27-21(22-23-24-27)15-25-10-12-26(13-11-25)30(28,29)20-9-6-17(2)14-18(20)3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLYOBRKUQSGBSRR-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine

1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 29339887) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
PubChem CID29339887
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-4-7-19(8-5-16)27-21(22-23-24-27)15-25-10-12-26(13-11-25)30(28,29)20-9-6-17(2)14-18(20)3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLYOBRKUQSGBSRR-UHFFFAOYSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858585
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
1-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 29340036
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339747
1-(2-chlorophenyl)sulfonyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 30858508
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339732
2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 110395943
(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937794
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 30858560
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine (CID 29339887) is 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine is Cc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is LYOBRKUQSGBSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-16-4-7-19(8-5-16)27-21(22-23-24-27)15-25-10-12-26(13-11-25)30(28,29)20-9-6-17(2)14-18(20)3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine?
1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 426.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 29339887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).