1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine

C18H20BrN7O2S — CID 55988851

IUPAC1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCN(c3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C18H20BrN7O2S/c1-29(27,28)16-5-3-15(4-6-16)26-18(21-22-23-26)13-24-8-10-25(11-9-24)17-7-2-14(19)12-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyANNYQJREXCHPCW-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.55
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine

1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 55988851) has the molecular formula C18H20BrN7O2S and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
PubChem CID55988851
Molecular FormulaC18H20BrN7O2S
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC Name1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCN(c3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C18H20BrN7O2S/c1-29(27,28)16-5-3-15(4-6-16)26-18(21-22-23-26)13-24-8-10-25(11-9-24)17-7-2-14(19)12-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyANNYQJREXCHPCW-UHFFFAOYSA-N
XLogP1.55
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
CID 56800075
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
CID 55988188
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977
3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 120775209
1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994239
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
CID 126784214
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
CID 55988843
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 60502319

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine (CID 55988851) is 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine is CS(=O)(=O)c1ccc(-n2nnnc2CN2CCN(c3ccc(Br)cn3)CC2)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is ANNYQJREXCHPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN7O2S/c1-29(27,28)16-5-3-15(4-6-16)26-18(21-22-23-26)13-24-8-10-25(11-9-24)17-7-2-14(19)12-20-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine?
1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 478.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 55988851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).