[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C26H35NO4S — CID 157333598

IUPAC[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H35NO4S/c1-19-16-27(17-20(2)31-19)25(28)24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3/t19-,20+
InChIKeyDJRVXZCNOCGQIM-BGYRXZFFSA-N
MW457.64 g/mol
LogP4.43
Rot. Bonds6

About [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 157333598) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID157333598
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H35NO4S/c1-19-16-27(17-20(2)31-19)25(28)24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3/t19-,20+
InChIKeyDJRVXZCNOCGQIM-BGYRXZFFSA-N
XLogP4.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

[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
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
2-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetonitrile
CID 82179212
(2,6-dimethylmorpholin-4-yl)-(4-iodophenyl)methanone
CID 2961375

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 157333598) is [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is DJRVXZCNOCGQIM-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-19-16-27(17-20(2)31-19)25(28)24-14-12-22(13-15-24)7-6-21-8-10-23(11-9-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3/t19-,20+.
What are the key properties of [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 457.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 157333598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).