1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone

C11H17N5O3S — CID 90591022

IUPAC1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cnnn1
InChIInChI=1S/C11H17N5O3S/c1-20(18,19)10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3
InChIKeyAASTZBMDJVJDBX-UHFFFAOYSA-N
MW299.36 g/mol
LogP-0.76
Rot. Bonds3

About 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone

1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone (PubChem CID 90591022) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
PubChem CID90591022
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cnnn1
InChIInChI=1S/C11H17N5O3S/c1-20(18,19)10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3
InChIKeyAASTZBMDJVJDBX-UHFFFAOYSA-N
XLogP-0.76
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4aR*,7aS*)-1-isobutyl-4-(1H-tetrazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72919197
1-(4-(methylsulfonyl)piperidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90586493
1-(4-(methylsulfonyl)piperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 90586503
1-(3-(methylsulfonyl)pyrrolidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90586984
1-(4-(isobutylsulfonyl)piperidin-1-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90590151
1-(3-Methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 90591037
1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)-2-(1H-tetrazol-1-yl)ethanone
CID 90616009
1-((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 90616023
N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(tetrazol-1-yl)acetamide
CID 92075371
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(tetrazol-1-yl)acetamide
CID 110852994
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(tetrazol-1-yl)acetamide
CID 110853797
1-(2,2-dioxido-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 122273331

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone (CID 90591022) is 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)Cn1cnnn1.
What is the InChIKey of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
The InChIKey is AASTZBMDJVJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-20(18,19)10-4-8-2-3-9(5-10)16(8)11(17)6-15-7-12-13-14-15/h7-10H,2-6H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone?
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone has a molecular weight of 299.36 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 90591022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).