1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone

C18H28N2O4S — CID 51727247

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H28N2O4S/c1-13-10-20(11-14(2)24-13)18(21)12-19(4)15(3)16-6-8-17(9-7-16)25(5,22)23/h6-9,13-15H,10-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyOPJAXWXGPABBSB-KFWWJZLASA-N
MW368.50 g/mol
LogP1.72
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone (PubChem CID 51727247) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone
PubChem CID51727247
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H28N2O4S/c1-13-10-20(11-14(2)24-13)18(21)12-19(4)15(3)16-6-8-17(9-7-16)25(5,22)23/h6-9,13-15H,10-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyOPJAXWXGPABBSB-KFWWJZLASA-N
XLogP1.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone (CID 51727247) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone is C[C@@H]1CN(C(=O)CN(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone?
The InChIKey is OPJAXWXGPABBSB-KFWWJZLASA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-13-10-20(11-14(2)24-13)18(21)12-19(4)15(3)16-6-8-17(9-7-16)25(5,22)23/h6-9,13-15H,10-12H2,1-5H3/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone has a molecular weight of 368.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[methyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]ethanone is sourced from PubChem (CID 51727247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).