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

C21H26N6O3S — CID 30858585

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H26N6O3S/c1-16-4-5-17(2)20(14-16)31(28,29)26-12-10-25(11-13-26)15-21-22-23-24-27(21)18-6-8-19(30-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIDMOZXGFIYIFEI-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.79
Rot. Bonds6

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

1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 30858585) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
PubChem CID30858585
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H26N6O3S/c1-16-4-5-17(2)20(14-16)31(28,29)26-12-10-25(11-13-26)15-21-22-23-24-27(21)18-6-8-19(30-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIDMOZXGFIYIFEI-UHFFFAOYSA-N
XLogP1.79
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339887
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
1-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 29340036
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339747
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 71903899
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine (CID 30858585) is 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine is COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is IDMOZXGFIYIFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-16-4-5-17(2)20(14-16)31(28,29)26-12-10-25(11-13-26)15-21-22-23-24-27(21)18-6-8-19(30-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine?
1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 442.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 30858585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).