2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C24H28Cl2N2O6S — CID 86730799

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-4-19(14-35(32,33)27(2)3)28-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)34-20(24(28)31)13-21(29)30/h5-12,19-20,22-23H,4,13-14H2,1-3H3,(H,29,30)/t19-,20+,22+,23+/m0/s1
InChIKeyNAMAMZYCRXXSRK-KKSHJYNMSA-N
MW543.47 g/mol
LogP4.15
Rot. Bonds9

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 86730799) has the molecular formula C24H28Cl2N2O6S and a molecular weight of 543.47 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID86730799
Molecular FormulaC24H28Cl2N2O6S
Molecular Weight543.47 g/mol
Exact Mass542.10
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-4-19(14-35(32,33)27(2)3)28-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)34-20(24(28)31)13-21(29)30/h5-12,19-20,22-23H,4,13-14H2,1-3H3,(H,29,30)/t19-,20+,22+,23+/m0/s1
InChIKeyNAMAMZYCRXXSRK-KKSHJYNMSA-N
XLogP4.15
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 89478729
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CID 89490890
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CID 90342165

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 86730799) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is NAMAMZYCRXXSRK-KKSHJYNMSA-N. The full InChI is InChI=1S/C24H28Cl2N2O6S/c1-4-19(14-35(32,33)27(2)3)28-22(15-8-10-17(25)11-9-15)23(16-6-5-7-18(26)12-16)34-20(24(28)31)13-21(29)30/h5-12,19-20,22-23H,4,13-14H2,1-3H3,(H,29,30)/t19-,20+,22+,23+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 543.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 86730799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).