(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C16H21NO4S — CID 90590806

IUPAC(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1cccc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C16H21NO4S/c1-21-14-5-3-4-11(8-14)16(18)17-12-6-7-13(17)10-15(9-12)22(2,19)20/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3
InChIKeyVVXJGAXRYXLJDB-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.88
Rot. Bonds3

About (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90590806) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90590806
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1cccc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C16H21NO4S/c1-21-14-5-3-4-11(8-14)16(18)17-12-6-7-13(17)10-15(9-12)22(2,19)20/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3
InChIKeyVVXJGAXRYXLJDB-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-propan-2-yloxyphenyl)methanone
CID 62921355
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
(2,6-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63911962
[3-(2-aminoethoxy)phenyl]-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 118777000
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
3-methoxy-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 90586455
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90590806) is (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1cccc(C(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1.
What is the InChIKey of (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is VVXJGAXRYXLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-14-5-3-4-11(8-14)16(18)17-12-6-7-13(17)10-15(9-12)22(2,19)20/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 323.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90590806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).