5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole

C16H14N4O4S — CID 46869109

IUPAC5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
SMILESO=S(=O)(CCc1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1
InChIInChI=1S/C16H14N4O4S/c21-25(22,9-8-12-6-7-14-15(10-12)24-11-23-14)16-17-18-19-20(16)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyVHEQMLBYQXDAOK-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.41
Rot. Bonds5

About 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole

5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole (PubChem CID 46869109) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
PubChem CID46869109
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
SMILESO=S(=O)(CCc1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1
InChIInChI=1S/C16H14N4O4S/c21-25(22,9-8-12-6-7-14-15(10-12)24-11-23-14)16-17-18-19-20(16)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyVHEQMLBYQXDAOK-UHFFFAOYSA-N
XLogP1.41
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
CID 22367118
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 75437860
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole (CID 46869109) is 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole is O=S(=O)(CCc1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole?
The InChIKey is VHEQMLBYQXDAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c21-25(22,9-8-12-6-7-14-15(10-12)24-11-23-14)16-17-18-19-20(16)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole?
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole has a molecular weight of 358.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole is sourced from PubChem (CID 46869109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).