[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

C52H70N2O8S2 — CID 159187915

IUPAC[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
SMILESC[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1.C[C@@H]1CN(C(=O)c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1
InChIInChI=1S/2C26H35NO4S/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;1-19-16-27(17-20(2)31-19)25(28)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3;6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3/t2*19-,20+
InChIKeyKNSLUDYWGAUPHV-WSENWHDKSA-N
MW915.27 g/mol
LogP8.87
Rot. Bonds12

About [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

[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 (PubChem CID 159187915) has the molecular formula C52H70N2O8S2 and a molecular weight of 915.27 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159187915
Molecular FormulaC52H70N2O8S2
Molecular Weight915.27 g/mol
Exact Mass914.46
IUPAC Name[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
SMILESC[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1.C[C@@H]1CN(C(=O)c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1
InChIInChI=1S/2C26H35NO4S/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;1-19-16-27(17-20(2)31-19)25(28)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3;6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3/t2*19-,20+
InChIKeyKNSLUDYWGAUPHV-WSENWHDKSA-N
XLogP8.87
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.27
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598
[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
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033836
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
[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,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CN(C(=O)c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@H](C)O1.C[C@@H]1CN(C(=O)c2cccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)c2)C[C@H](C)O1.
What is the InChIKey of [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?
The InChIKey is KNSLUDYWGAUPHV-WSENWHDKSA-N. The full InChI is InChI=1S/2C26H35NO4S/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;1-19-16-27(17-20(2)31-19)25(28)24-8-6-7-22(15-24)12-9-21-10-13-23(14-11-21)18-32(29,30)26(3,4)5/h8-15,19-20H,6-7,16-18H2,1-5H3;6-8,10-11,13-15,19-20H,9,12,16-18H2,1-5H3/t2*19-,20+.
What are the key properties of [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?
[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 has a molecular weight of 915.27 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159187915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).