1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine

C20H23FN6O2S — CID 29339747

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C20H23FN6O2S/c1-15-3-8-19(13-16(15)2)30(28,29)26-11-9-25(10-12-26)14-20-22-23-24-27(20)18-6-4-17(21)5-7-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKAJFVQWPDFEHPX-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.92
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine

1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 29339747) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
PubChem CID29339747
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C20H23FN6O2S/c1-15-3-8-19(13-16(15)2)30(28,29)26-11-9-25(10-12-26)14-20-22-23-24-27(20)18-6-4-17(21)5-7-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKAJFVQWPDFEHPX-UHFFFAOYSA-N
XLogP1.92
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
CID 55988188
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339732
1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339887
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858585
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 29340042
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 29340036
1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine (CID 29339747) is 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is KAJFVQWPDFEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-15-3-8-19(13-16(15)2)30(28,29)26-11-9-25(10-12-26)14-20-22-23-24-27(20)18-6-4-17(21)5-7-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 430.51 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 29339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).