[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone

C18H19N3O3S — CID 90591300

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H19N3O3S/c22-18(17-12-19-8-9-20-17)21-13-6-7-14(21)11-16(10-13)25(23,24)15-4-2-1-3-5-15/h1-5,8-9,12-14,16H,6-7,10-11H2
InChIKeyPZTRSHGCUXIZMY-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.09
Rot. Bonds3

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone (PubChem CID 90591300) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
PubChem CID90591300
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H19N3O3S/c22-18(17-12-19-8-9-20-17)21-13-6-7-14(21)11-16(10-13)25(23,24)15-4-2-1-3-5-15/h1-5,8-9,12-14,16H,6-7,10-11H2
InChIKeyPZTRSHGCUXIZMY-UHFFFAOYSA-N
XLogP2.09
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 98193036
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
CID 97417324
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone (CID 90591300) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The InChIKey is PZTRSHGCUXIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-18(17-12-19-8-9-20-17)21-13-6-7-14(21)11-16(10-13)25(23,24)15-4-2-1-3-5-15/h1-5,8-9,12-14,16H,6-7,10-11H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone has a molecular weight of 357.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 90591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).