[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

C18H24N2O6S — CID 171687989

IUPAC[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)C4CCCO4)C[C@@H](C2)O3)cc1
InChIInChI=1S/C18H24N2O6S/c1-24-13-4-6-16(7-5-13)27(22,23)20-11-14-9-19(10-15(12-20)26-14)18(21)17-3-2-8-25-17/h4-7,14-15,17H,2-3,8-12H2,1H3/t14-,15+,17?
InChIKeyWDZSKIBCIBKMPB-FKEKPDDDSA-N
MW396.47 g/mol
LogP0.47
Rot. Bonds4

About [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (PubChem CID 171687989) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
PubChem CID171687989
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)C4CCCO4)C[C@@H](C2)O3)cc1
InChIInChI=1S/C18H24N2O6S/c1-24-13-4-6-16(7-5-13)27(22,23)20-11-14-9-19(10-15(12-20)26-14)18(21)17-3-2-8-25-17/h4-7,14-15,17H,2-3,8-12H2,1H3/t14-,15+,17?
InChIKeyWDZSKIBCIBKMPB-FKEKPDDDSA-N
XLogP0.47
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 95100554
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
(4-methoxyphenyl)-[1-(oxolane-2-carbonyl)piperidin-3-yl]methanone
CID 110394676
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (CID 171687989) is [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is COc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)C4CCCO4)C[C@@H](C2)O3)cc1.
What is the InChIKey of [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The InChIKey is WDZSKIBCIBKMPB-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-24-13-4-6-16(7-5-13)27(22,23)20-11-14-9-19(10-15(12-20)26-14)18(21)17-3-2-8-25-17/h4-7,14-15,17H,2-3,8-12H2,1H3/t14-,15+,17?.
What are the key properties of [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone has a molecular weight of 396.47 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 171687989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).