[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone

C22H25NO4S — CID 146043439

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H25NO4S/c1-28(26,27)19-10-7-17(8-11-19)21(25)23-18-9-12-20(23)22(14-18,15-24)13-16-5-3-2-4-6-16/h2-8,10-11,18,20,24H,9,12-15H2,1H3/t18-,20+,22-/m0/s1
InChIKeyQIPCJKVFSBSXNA-DWLFOUALSA-N
MW399.51 g/mol
LogP2.69
Rot. Bonds5

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 146043439) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID146043439
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H25NO4S/c1-28(26,27)19-10-7-17(8-11-19)21(25)23-18-9-12-20(23)22(14-18,15-24)13-16-5-3-2-4-6-16/h2-8,10-11,18,20,24H,9,12-15H2,1H3/t18-,20+,22-/m0/s1
InChIKeyQIPCJKVFSBSXNA-DWLFOUALSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146038833
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 146040421
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 154566337
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 146040887
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 154568140
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 146040260
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
CID 154564761
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone
CID 146043002
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 164691546

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone (CID 146043439) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is QIPCJKVFSBSXNA-DWLFOUALSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-28(26,27)19-10-7-17(8-11-19)21(25)23-18-9-12-20(23)22(14-18,15-24)13-16-5-3-2-4-6-16/h2-8,10-11,18,20,24H,9,12-15H2,1H3/t18-,20+,22-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 399.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146043439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).