[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone

C18H20N4O4S — CID 53164909

IUPAC[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2CC3CN(C(=O)c4cnccn4)CC(C2)O3)c1
InChIInChI=1S/C18H20N4O4S/c1-13-3-2-4-16(7-13)27(24,25)22-11-14-9-21(10-15(12-22)26-14)18(23)17-8-19-5-6-20-17/h2-8,14-15H,9-12H2,1H3
InChIKeyLOXLLGQCXAYRTD-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.70
Rot. Bonds3

About [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone

[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone (PubChem CID 53164909) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
PubChem CID53164909
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2CC3CN(C(=O)c4cnccn4)CC(C2)O3)c1
InChIInChI=1S/C18H20N4O4S/c1-13-3-2-4-16(7-13)27(24,25)22-11-14-9-21(10-15(12-22)26-14)18(23)17-8-19-5-6-20-17/h2-8,14-15H,9-12H2,1H3
InChIKeyLOXLLGQCXAYRTD-UHFFFAOYSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
pyrazin-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9496702
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 91634111
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 29436988
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
(2-methyl-6-phenylmorpholin-4-yl)-pyrazin-2-ylmethanone
CID 47914748

Frequently Asked Questions

What is the IUPAC name of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone (CID 53164909) is [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone is Cc1cccc(S(=O)(=O)N2CC3CN(C(=O)c4cnccn4)CC(C2)O3)c1.
What is the InChIKey of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
The InChIKey is LOXLLGQCXAYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-13-3-2-4-16(7-13)27(24,25)22-11-14-9-21(10-15(12-22)26-14)18(23)17-8-19-5-6-20-17/h2-8,14-15H,9-12H2,1H3.
What are the key properties of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone?
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 388.45 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 53164909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).