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

C16H21NO4S — CID 90590805

IUPAC(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccccc1C(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C16H21NO4S/c1-21-15-6-4-3-5-14(15)16(18)17-11-7-8-12(17)10-13(9-11)22(2,19)20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyVOHWTYRAFNQAPS-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.88
Rot. Bonds3

About (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90590805) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90590805
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccccc1C(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C16H21NO4S/c1-21-15-6-4-3-5-14(15)16(18)17-11-7-8-12(17)10-13(9-11)22(2,19)20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyVOHWTYRAFNQAPS-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

Analyze (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
CID 80677476
(3-cyclohexylsulfonylazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 71809296
(2-methoxyphenyl)-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110736037
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 121140177
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90590805) is (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1ccccc1C(=O)N1C2CCC1CC(S(C)(=O)=O)C2.
What is the InChIKey of (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is VOHWTYRAFNQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-15-6-4-3-5-14(15)16(18)17-11-7-8-12(17)10-13(9-11)22(2,19)20/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(2-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 (2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90590805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).