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

C25H41NO3S — CID 159107608

IUPAC(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1CCC1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C25H41NO3S/c1-18(2)30(27,28)17-23-8-6-22(7-9-23)10-11-24-12-13-25(14-19(24)3)26-15-20(4)29-21(5)16-26/h12-14,18,20-23H,6-11,15-17H2,1-5H3/t20-,21+,22?,23?
InChIKeyCQAAPKPZRRXVGO-OIRDZHBESA-N
MW435.67 g/mol
LogP5.17
Rot. Bonds7

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

(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (PubChem CID 159107608) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
PubChem CID159107608
Molecular FormulaC25H41NO3S
Molecular Weight435.67 g/mol
Exact Mass435.28
IUPAC Name(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1CCC1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C25H41NO3S/c1-18(2)30(27,28)17-23-8-6-22(7-9-23)10-11-24-12-13-25(14-19(24)3)26-15-20(4)29-21(5)16-26/h12-14,18,20-23H,6-11,15-17H2,1-5H3/t20-,21+,22?,23?
InChIKeyCQAAPKPZRRXVGO-OIRDZHBESA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 55.17
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
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318
(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
CID 157456647
(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 160603486
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159335075
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran
CID 161260282
5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole
CID 161450791

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (CID 159107608) is (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1CCC1CCC(CS(=O)(=O)C(C)C)CC1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The InChIKey is CQAAPKPZRRXVGO-OIRDZHBESA-N. The full InChI is InChI=1S/C25H41NO3S/c1-18(2)30(27,28)17-23-8-6-22(7-9-23)10-11-24-12-13-25(14-19(24)3)26-15-20(4)29-21(5)16-26/h12-14,18,20-23H,6-11,15-17H2,1-5H3/t20-,21+,22?,23?.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine has a molecular weight of 435.67 g/mol, XLogP of 5.17, 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-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is sourced from PubChem (CID 159107608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).