2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C27H32Cl2N2O5S — CID 67998930

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998930) has the molecular formula C27H32Cl2N2O5S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67998930
• Molecular Formula: C27H32Cl2N2O5S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CN(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N2O5S/c1-27(15-24(32)33)14-22(19-5-4-6-21(29)13-19)25(18-9-11-20(28)12-10-18)31(26(27)34)23(17-7-8-17)16-37(35,36)30(2)3/h4-6,9-13,17,22-23,25H,7-8,14-16H2,1-3H3,(H,32,33)/t22-,23-,25-,27-/m1/s1
• InChIKey: MSXCWPOUNUGTHO-JTOATPROSA-N
• XLogP: 5.20
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998930) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CN(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is MSXCWPOUNUGTHO-JTOATPROSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5S/c1-27(15-24(32)33)14-22(19-5-4-6-21(29)13-19)25(18-9-11-20(28)12-10-18)31(26(27)34)23(17-7-8-17)16-37(35,36)30(2)3/h4-6,9-13,17,22-23,25H,7-8,14-16H2,1-3H3,(H,32,33)/t22-,23-,25-,27-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 567.54 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).