(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

C24H39NO3S — CID 158176073

IUPAC(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C24H39NO3S/c1-18(2)29(26,27)17-23-9-7-21(8-10-23)5-6-22-11-13-24(14-12-22)25-15-19(3)28-20(4)16-25/h11-14,18-21,23H,5-10,15-17H2,1-4H3/t19-,20+,21?,23?
InChIKeyLKMZQTALGFEGQL-CVFDLSLPSA-N
MW421.65 g/mol
LogP4.86
Rot. Bonds7

About (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (PubChem CID 158176073) has the molecular formula C24H39NO3S and a molecular weight of 421.65 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
PubChem CID158176073
Molecular FormulaC24H39NO3S
Molecular Weight421.65 g/mol
Exact Mass421.27
IUPAC Name(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C24H39NO3S/c1-18(2)29(26,27)17-23-9-7-21(8-10-23)5-6-22-11-13-24(14-12-22)25-15-19(3)28-20(4)16-25/h11-14,18-21,23H,5-10,15-17H2,1-4H3/t19-,20+,21?,23?
InChIKeyLKMZQTALGFEGQL-CVFDLSLPSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
CID 157456647
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159335075
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
CID 158496312
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
CID 59231417
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 160603486
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (CID 158176073) is (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The InChIKey is LKMZQTALGFEGQL-CVFDLSLPSA-N. The full InChI is InChI=1S/C24H39NO3S/c1-18(2)29(26,27)17-23-9-7-21(8-10-23)5-6-22-11-13-24(14-12-22)25-15-19(3)28-20(4)16-25/h11-14,18-21,23H,5-10,15-17H2,1-4H3/t19-,20+,21?,23?.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine has a molecular weight of 421.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is sourced from PubChem (CID 158176073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).