2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C27H32Cl2N2O6S — CID 78105439

About 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 78105439) has the molecular formula C27H32Cl2N2O6S and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 78105439
• Molecular Formula: C27H32Cl2N2O6S
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.14
• IUPAC Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)N1CCCC1C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N2O6S/c1-3-22(16-38(35,36)30-13-5-6-17(30)2)31-25(18-9-11-20(28)12-10-18)26(19-7-4-8-21(29)14-19)37-23(27(31)34)15-24(32)33/h4,7-12,14,17,22-23,25-26H,3,5-6,13,15-16H2,1-2H3,(H,32,33)
• InChIKey: MPRNYFWGVNPOFO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 78105439) is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CCC(CS(=O)(=O)N1CCCC1C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is MPRNYFWGVNPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O6S/c1-3-22(16-38(35,36)30-13-5-6-17(30)2)31-25(18-9-11-20(28)12-10-18)26(19-7-4-8-21(29)14-19)37-23(27(31)34)15-24(32)33/h4,7-12,14,17,22-23,25-26H,3,5-6,13,15-16H2,1-2H3,(H,32,33).

What are the key properties of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 583.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-methylpyrrolidin-1-yl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 78105439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).