1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

C20H22N6O3S2 — CID 2503306

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O3S2/c1-16-6-5-7-17(14-16)26-20(21-22-23-26)30-15-19(27)24-10-12-25(13-11-24)31(28,29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeySPWWRJYHUQUQNG-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.60
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2503306) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2503306
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O3S2/c1-16-6-5-7-17(14-16)26-20(21-22-23-26)30-15-19(27)24-10-12-25(13-11-24)31(28,29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeySPWWRJYHUQUQNG-UHFFFAOYSA-N
XLogP1.60
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461398
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 42965374
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2503306) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is SPWWRJYHUQUQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-16-6-5-7-17(14-16)26-20(21-22-23-26)30-15-19(27)24-10-12-25(13-11-24)31(28,29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 458.57 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2503306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).