(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine

C22H37NO3S — CID 59546337

IUPAC(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H37NO3S/c1-18(2)27(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)23-16-19(3)26-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+
InChIKeyALMMPZHEFUOIGD-BGYRXZFFSA-N
MW395.61 g/mol
LogP4.62
Rot. Bonds10

About (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine

(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine (PubChem CID 59546337) has the molecular formula C22H37NO3S and a molecular weight of 395.61 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
PubChem CID59546337
Molecular FormulaC22H37NO3S
Molecular Weight395.61 g/mol
Exact Mass395.25
IUPAC Name(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H37NO3S/c1-18(2)27(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)23-16-19(3)26-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+
InChIKeyALMMPZHEFUOIGD-BGYRXZFFSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-2,6-dimethyl-4-[5-(7-propan-2-ylsulfonylheptyl)-2-pyridinyl]morpholine
CID 160858579
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
CID 161233704
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
(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-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
CID 59545521
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanol
CID 93023320
[4-(2,6-dimethylmorpholin-4-yl)phenyl]methanol
CID 43121035
(3R,5R)-3,5-dimethyl-1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]piperidine
CID 157456647

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine (CID 59546337) is (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine is CC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine?
The InChIKey is ALMMPZHEFUOIGD-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H37NO3S/c1-18(2)27(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)23-16-19(3)26-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine has a molecular weight of 395.61 g/mol, XLogP of 4.62, 10 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-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine is sourced from PubChem (CID 59546337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).