(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

C21H24N2O5S — CID 53164897

IUPAC(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESCOc1cccc(C(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)c1
InChIInChI=1S/C21H24N2O5S/c1-15-5-3-8-20(9-15)29(25,26)23-13-18-11-22(12-19(14-23)28-18)21(24)16-6-4-7-17(10-16)27-2/h3-10,18-19H,11-14H2,1-2H3
InChIKeyBRBOKLJNUFBSKY-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.92
Rot. Bonds4

About (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (PubChem CID 53164897) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
PubChem CID53164897
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESCOc1cccc(C(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)c1
InChIInChI=1S/C21H24N2O5S/c1-15-5-3-8-20(9-15)29(25,26)23-13-18-11-22(12-19(14-23)28-18)21(24)16-6-4-7-17(10-16)27-2/h3-10,18-19H,11-14H2,1-2H3
InChIKeyBRBOKLJNUFBSKY-UHFFFAOYSA-N
XLogP1.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 91634111
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (CID 53164897) is (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is COc1cccc(C(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)c1.
What is the InChIKey of (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The InChIKey is BRBOKLJNUFBSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-5-3-8-20(9-15)29(25,26)23-13-18-11-22(12-19(14-23)28-18)21(24)16-6-4-7-17(10-16)27-2/h3-10,18-19H,11-14H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone has a molecular weight of 416.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is sourced from PubChem (CID 53164897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).