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

C16H22N2O6S — CID 95100554

IUPAC2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)C[C@H](C1)O2
InChIInChI=1S/C16H22N2O6S/c1-22-11-16(19)17-7-13-9-18(10-14(8-17)24-13)25(20,21)15-5-3-12(23-2)4-6-15/h3-6,13-14H,7-11H2,1-2H3/t13-,14+
InChIKeyXVTWSYLOJXHWRL-OKILXGFUSA-N
MW370.43 g/mol
LogP-0.06
Rot. Bonds5

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

2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 95100554) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID95100554
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)C[C@H](C1)O2
InChIInChI=1S/C16H22N2O6S/c1-22-11-16(19)17-7-13-9-18(10-14(8-17)24-13)25(20,21)15-5-3-12(23-2)4-6-15/h3-6,13-14H,7-11H2,1-2H3/t13-,14+
InChIKeyXVTWSYLOJXHWRL-OKILXGFUSA-N
XLogP-0.06
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,5S)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
CID 171687989
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 171680322
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfonylethanone
CID 7082114
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
cis-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230422
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 95100554) is 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is COCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)C[C@H](C1)O2.
What is the InChIKey of 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is XVTWSYLOJXHWRL-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-22-11-16(19)17-7-13-9-18(10-14(8-17)24-13)25(20,21)15-5-3-12(23-2)4-6-15/h3-6,13-14H,7-11H2,1-2H3/t13-,14+.
What are the key properties of 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 370.43 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 95100554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).