(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

C27H45NO3S — CID 158497736

IUPAC(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCCC(C)(CC)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C27H45NO3S/c1-6-27(5,7-2)32(29,30)20-25-12-10-23(11-13-25)8-9-24-14-16-26(17-15-24)28-18-21(3)31-22(4)19-28/h14-17,21-23,25H,6-13,18-20H2,1-5H3/t21-,22+,23?,25?
InChIKeyKMFHEEKLNCXRMD-PMLGBOFDSA-N
MW463.73 g/mol
LogP6.03
Rot. Bonds9

About (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (PubChem CID 158497736) has the molecular formula C27H45NO3S and a molecular weight of 463.73 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
PubChem CID158497736
Molecular FormulaC27H45NO3S
Molecular Weight463.73 g/mol
Exact Mass463.31
IUPAC Name(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCCC(C)(CC)S(=O)(=O)CC1CCC(CCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C27H45NO3S/c1-6-27(5,7-2)32(29,30)20-25-12-10-23(11-13-25)8-9-24-14-16-26(17-15-24)28-18-21(3)31-22(4)19-28/h14-17,21-23,25H,6-13,18-20H2,1-5H3/t21-,22+,23?,25?
InChIKeyKMFHEEKLNCXRMD-PMLGBOFDSA-N
XLogP6.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 56.03
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

(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
(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
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159335075
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
CID 158591011
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanol
CID 93023320
[4-(2,6-dimethylmorpholin-4-yl)phenyl]methanol
CID 43121035
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (CID 158497736) is (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is CCC(C)(CC)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-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The InChIKey is KMFHEEKLNCXRMD-PMLGBOFDSA-N. The full InChI is InChI=1S/C27H45NO3S/c1-6-27(5,7-2)32(29,30)20-25-12-10-23(11-13-25)8-9-24-14-16-26(17-15-24)28-18-21(3)31-22(4)19-28/h14-17,21-23,25H,6-13,18-20H2,1-5H3/t21-,22+,23?,25?.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine has a molecular weight of 463.73 g/mol, XLogP of 6.03, 9 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-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is sourced from PubChem (CID 158497736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).