[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate

C22H23Cl2NO5S — CID 89490596

IUPAC[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5S/c1-31(27,28)30-12-19(14-5-6-14)25-20(26)13-29-22(16-3-2-4-18(24)11-16)21(25)15-7-9-17(23)10-8-15/h2-4,7-11,14,19,21-22H,5-6,12-13H2,1H3/t19-,21-,22-/m1/s1
InChIKeyNGTUMBXLNUXZNT-CEMLEFRQSA-N
MW484.40 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate

[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate (PubChem CID 89490596) has the molecular formula C22H23Cl2NO5S and a molecular weight of 484.40 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
PubChem CID89490596
Molecular FormulaC22H23Cl2NO5S
Molecular Weight484.40 g/mol
Exact Mass483.07
IUPAC Name[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5S/c1-31(27,28)30-12-19(14-5-6-14)25-20(26)13-29-22(16-3-2-4-18(24)11-16)21(25)15-7-9-17(23)10-8-15/h2-4,7-11,14,19,21-22H,5-6,12-13H2,1H3/t19-,21-,22-/m1/s1
InChIKeyNGTUMBXLNUXZNT-CEMLEFRQSA-N
XLogP4.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 140700551
(6R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 163845594
S-[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] ethanethioate
CID 89490606
ethyl (2S)-2-[(2R,3S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 90371973
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875
ethyl (2R)-2-[(3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 130411277
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 89478704
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
CID 123959428
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate (CID 89490596) is [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate is CS(=O)(=O)OC[C@H](C1CC1)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate?
The InChIKey is NGTUMBXLNUXZNT-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H23Cl2NO5S/c1-31(27,28)30-12-19(14-5-6-14)25-20(26)13-29-22(16-3-2-4-18(24)11-16)21(25)15-7-9-17(23)10-8-15/h2-4,7-11,14,19,21-22H,5-6,12-13H2,1H3/t19-,21-,22-/m1/s1.
What are the key properties of [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate?
[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate has a molecular weight of 484.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate is sourced from PubChem (CID 89490596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).