2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C26H32Cl2N2O6S — CID 78105478

About 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 78105478) has the molecular formula C26H32Cl2N2O6S and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 78105478
• Molecular Formula: C26H32Cl2N2O6S
• Molecular Weight: 571.52 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)CCN(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H32Cl2N2O6S/c1-4-21(16-37(34,35)13-12-29(2)3)30-24(17-8-10-19(27)11-9-17)25(18-6-5-7-20(28)14-18)36-22(26(30)33)15-23(31)32/h5-11,14,21-22,24-25H,4,12-13,15-16H2,1-3H3,(H,31,32)
• InChIKey: RWEMAKNBPHWRLF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 78105478) is 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CCC(CS(=O)(=O)CCN(C)C)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-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is RWEMAKNBPHWRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O6S/c1-4-21(16-37(34,35)13-12-29(2)3)30-24(17-8-10-19(27)11-9-17)25(18-6-5-7-20(28)14-18)36-22(26(30)33)15-23(31)32/h5-11,14,21-22,24-25H,4,12-13,15-16H2,1-3H3,(H,31,32).

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

2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 571.52 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 78105478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).