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

C26H41NO4S — CID 59546358

IUPAC[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]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
InChIInChI=1S/C26H41NO4S/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/h12-15,19-21,23H,6-11,16-18H2,1-5H3/t19-,20+,21?,23?
InChIKeyDXGXVJARVYSFDI-CVFDLSLPSA-N
MW463.68 g/mol
LogP4.89
Rot. Bonds6

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

[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 59546358) has the molecular formula C26H41NO4S and a molecular weight of 463.68 g/mol. Its IUPAC name is [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID59546358
Molecular FormulaC26H41NO4S
Molecular Weight463.68 g/mol
Exact Mass463.28
IUPAC Name[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]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
InChIInChI=1S/C26H41NO4S/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/h12-15,19-21,23H,6-11,16-18H2,1-5H3/t19-,20+,21?,23?
InChIKeyDXGXVJARVYSFDI-CVFDLSLPSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]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
[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
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
CID 158591011
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
2-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetonitrile
CID 82179212
[4-(aminomethyl)phenyl]-(2-ethyl-6-methylmorpholin-4-yl)methanone;hydrochloride
CID 119304821

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 59546358) is [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]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.
What is the InChIKey of [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is DXGXVJARVYSFDI-CVFDLSLPSA-N. The full InChI is InChI=1S/C26H41NO4S/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/h12-15,19-21,23H,6-11,16-18H2,1-5H3/t19-,20+,21?,23?.
What are the key properties of [4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 463.68 g/mol, XLogP of 4.89, 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)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 59546358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).