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

C16H19N5O3S — CID 90591470

IUPAC1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H19N5O3S/c22-16(10-20-11-17-18-19-20)21-12-6-7-13(21)9-15(8-12)25(23,24)14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2
InChIKeyYNVZKGAVMXSZLB-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.67
Rot. Bonds4

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

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 90591470) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID90591470
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H19N5O3S/c22-16(10-20-11-17-18-19-20)21-12-6-7-13(21)9-15(8-12)25(23,24)14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2
InChIKeyYNVZKGAVMXSZLB-UHFFFAOYSA-N
XLogP0.67
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(tetrazol-1-yl)ethanone
CID 61235148
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90591510
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone (CID 90591470) is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is YNVZKGAVMXSZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-16(10-20-11-17-18-19-20)21-12-6-7-13(21)9-15(8-12)25(23,24)14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2.
What are the key properties of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone?
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 361.43 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 90591470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).