methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate

C25H30Cl2N2O6S — CID 123161026

About methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate

methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate (PubChem CID 123161026) has the molecular formula C25H30Cl2N2O6S and a molecular weight of 557.50 g/mol. Its IUPAC name is methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
• PubChem CID: 123161026
• Molecular Formula: C25H30Cl2N2O6S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.12
• IUPAC Name: methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
• SMILES: CCC(CS(=O)(=O)N(C)C)N1C(=O)C(CC(=O)OC)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H30Cl2N2O6S/c1-5-20(15-36(32,33)28(2)3)29-23(16-9-11-18(26)12-10-16)24(17-7-6-8-19(27)13-17)35-21(25(29)31)14-22(30)34-4/h6-13,20-21,23-24H,5,14-15H2,1-4H3
• InChIKey: ZKXMJGCAZKQOJI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The IUPAC name of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate (CID 123161026) is methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The canonical SMILES for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate is CCC(CS(=O)(=O)N(C)C)N1C(=O)C(CC(=O)OC)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The InChIKey is ZKXMJGCAZKQOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O6S/c1-5-20(15-36(32,33)28(2)3)29-23(16-9-11-18(26)12-10-16)24(17-7-6-8-19(27)13-17)35-21(25(29)31)14-22(30)34-4/h6-13,20-21,23-24H,5,14-15H2,1-4H3.

What are the key properties of methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 557.50 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 123161026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).