2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C19H28N2O3S — CID 70774655

IUPAC2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C19H28N2O3S/c1-3-10-20-12-16-4-7-17(20)14-21(13-16)19(22)11-15-5-8-18(9-6-15)25(2,23)24/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyWYLRADXQAYESIP-IAGOWNOFSA-N
MW364.51 g/mol
LogP1.97
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 70774655) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID70774655
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C19H28N2O3S/c1-3-10-20-12-16-4-7-17(20)14-21(13-16)19(22)11-15-5-8-18(9-6-15)25(2,23)24/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyWYLRADXQAYESIP-IAGOWNOFSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone with MolForge

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Related Compounds

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133124675
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
N-methyl-4-[3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]benzenesulfonamide
CID 70730426
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 134702820
(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133109803
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 72868220

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 70774655) is 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CCCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is WYLRADXQAYESIP-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-10-20-12-16-4-7-17(20)14-21(13-16)19(22)11-15-5-8-18(9-6-15)25(2,23)24/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 364.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 70774655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).