1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone

C28H39NO4S — CID 58144217

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
SMILESCc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H39NO4S/c1-18-14-26(29-16-20(3)33-22(5)21(29)4)19(2)13-25(18)15-27(30)24-11-9-23(10-12-24)17-34(31,32)28(6,7)8/h9-14,20-22H,15-17H2,1-8H3/t20-,21?,22+/m0/s1
InChIKeyRPNRHDOUGJGITD-JAFNVKOHSA-N
MW485.69 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone (PubChem CID 58144217) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
PubChem CID58144217
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
SMILESCc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H39NO4S/c1-18-14-26(29-16-20(3)33-22(5)21(29)4)19(2)13-25(18)15-27(30)24-11-9-23(10-12-24)17-34(31,32)28(6,7)8/h9-14,20-22H,15-17H2,1-8H3/t20-,21?,22+/m0/s1
InChIKeyRPNRHDOUGJGITD-JAFNVKOHSA-N
XLogP5.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
CID 58144765
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
CID 58144676
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
CID 58144613
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 58144314
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 159187915
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
CID 58143896
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
CID 58143708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone (CID 58144217) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone is Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is RPNRHDOUGJGITD-JAFNVKOHSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-18-14-26(29-16-20(3)33-22(5)21(29)4)19(2)13-25(18)15-27(30)24-11-9-23(10-12-24)17-34(31,32)28(6,7)8/h9-14,20-22H,15-17H2,1-8H3/t20-,21?,22+/m0/s1.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 485.69 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58144217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).