2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

C26H43NO3S — CID 159335075

IUPAC2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCCC1(CC)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)C)CC3)cc2)CCO1
InChIInChI=1S/C26H43NO3S/c1-5-26(6-2)20-27(17-18-30-26)25-15-13-23(14-16-25)8-7-22-9-11-24(12-10-22)19-31(28,29)21(3)4/h13-16,21-22,24H,5-12,17-20H2,1-4H3
InChIKeyBZEPWQOSGPUVGH-UHFFFAOYSA-N
MW449.70 g/mol
LogP5.64
Rot. Bonds9

About 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine

2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (PubChem CID 159335075) has the molecular formula C26H43NO3S and a molecular weight of 449.70 g/mol. Its IUPAC name is 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.

Molecular Properties

Compound Name2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
PubChem CID159335075
Molecular FormulaC26H43NO3S
Molecular Weight449.70 g/mol
Exact Mass449.30
IUPAC Name2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
SMILESCCC1(CC)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)C)CC3)cc2)CCO1
InChIInChI=1S/C26H43NO3S/c1-5-26(6-2)20-27(17-18-30-26)25-15-13-23(14-16-25)8-7-22-9-11-24(12-10-22)19-31(28,29)21(3)4/h13-16,21-22,24H,5-12,17-20H2,1-4H3
InChIKeyBZEPWQOSGPUVGH-UHFFFAOYSA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 55.64
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
(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
CID 157456647
2-[4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperazin-1-yl]pyrimidine
CID 158496312
N-[4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939448
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
CID 59231417
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
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
4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline
CID 59231458
2-[3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 160733134
1-cyclopentyloxy-2-ethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159200457

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The IUPAC name of 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine (CID 159335075) is 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine.
What is the SMILES notation for 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The canonical SMILES for 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is CCC1(CC)CN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)C)CC3)cc2)CCO1.
What is the InChIKey of 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
The InChIKey is BZEPWQOSGPUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3S/c1-5-26(6-2)20-27(17-18-30-26)25-15-13-23(14-16-25)8-7-22-9-11-24(12-10-22)19-31(28,29)21(3)4/h13-16,21-22,24H,5-12,17-20H2,1-4H3.
What are the key properties of 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine?
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine has a molecular weight of 449.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine is sourced from PubChem (CID 159335075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).