(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol

C30H44N2O8S — CID 124765058

IUPAC(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4C[C@H](C)O[C@@H](C)C4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C30H44N2O8S/c1-21-13-31(14-22(2)39-21)17-25(33)19-37-27-5-9-29(10-6-27)41(35,36)30-11-7-28(8-12-30)38-20-26(34)18-32-15-23(3)40-24(4)16-32/h5-12,21-26,33-34H,13-20H2,1-4H3/t21-,22-,23+,24+,25+,26-
InChIKeySXNYEHQZYJLEOA-VRSGQGCISA-N
MW592.76 g/mol
LogP2.22
Rot. Bonds12

About (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol

(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol (PubChem CID 124765058) has the molecular formula C30H44N2O8S and a molecular weight of 592.76 g/mol. Its IUPAC name is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
PubChem CID124765058
Molecular FormulaC30H44N2O8S
Molecular Weight592.76 g/mol
Exact Mass592.28
IUPAC Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4C[C@H](C)O[C@@H](C)C4)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C30H44N2O8S/c1-21-13-31(14-22(2)39-21)17-25(33)19-37-27-5-9-29(10-6-27)41(35,36)30-11-7-28(8-12-30)38-20-26(34)18-32-15-23(3)40-24(4)16-32/h5-12,21-26,33-34H,13-20H2,1-4H3/t21-,22-,23+,24+,25+,26-
InChIKeySXNYEHQZYJLEOA-VRSGQGCISA-N
XLogP2.22
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.76
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol with MolForge

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Related Compounds

1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
methyl 4-[(2R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 42559903
methyl 4-[(2R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 98242648
(2S)-1-(4-cyclohexylphenoxy)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7064341
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 6559963
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
1-(2,6-dimethylmorpholin-4-yl)-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 21237837
1-(4-bromo-3-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 59563422
1-(4-aminophenoxy)-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]propan-2-ol
CID 102932193
1-(2-ethyl-6-methylmorpholin-4-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 111113659

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol (CID 124765058) is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol is C[C@@H]1CN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4C[C@H](C)O[C@@H](C)C4)cc3)cc2)C[C@@H](C)O1.
What is the InChIKey of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
The InChIKey is SXNYEHQZYJLEOA-VRSGQGCISA-N. The full InChI is InChI=1S/C30H44N2O8S/c1-21-13-31(14-22(2)39-21)17-25(33)19-37-27-5-9-29(10-6-27)41(35,36)30-11-7-28(8-12-30)38-20-26(34)18-32-15-23(3)40-24(4)16-32/h5-12,21-26,33-34H,13-20H2,1-4H3/t21-,22-,23+,24+,25+,26-.
What are the key properties of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol?
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol has a molecular weight of 592.76 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[4-[4-[(2R)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol is sourced from PubChem (CID 124765058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).