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

C25H33NO4S — CID 58143830

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESC[C@@H]1CN(c2cccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1
InChIInChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+
InChIKeyFHFZERVYCKYEKN-KDURUIRLSA-N
MW443.61 g/mol
LogP4.44
Rot. Bonds6

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

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (PubChem CID 58143830) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
PubChem CID58143830
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESC[C@@H]1CN(c2cccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1
InChIInChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+
InChIKeyFHFZERVYCKYEKN-KDURUIRLSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.44
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
[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
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144217
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
CID 58143708
(2S)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 59545911
(2R,6R)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 165121156
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (CID 58143830) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is C[C@@H]1CN(c2cccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is FHFZERVYCKYEKN-KDURUIRLSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 443.61 g/mol, XLogP of 4.44, 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-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58143830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).