2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C27H34Cl2N2O5S — CID 89480998

About 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89480998) has the molecular formula C27H34Cl2N2O5S and a molecular weight of 569.55 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89480998
• Molecular Formula: C27H34Cl2N2O5S
• Molecular Weight: 569.55 g/mol
• Exact Mass: 568.16
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCS(=O)(=O)NC(c1ccc(Cl)cc1)C(C)C(C)C1NC(=O)C(C)(CC(=O)O)CC1c1cccc(Cl)c1
• InChI: InChI=1S/C27H34Cl2N2O5S/c1-5-37(35,36)31-24(18-9-11-20(28)12-10-18)16(2)17(3)25-22(19-7-6-8-21(29)13-19)14-27(4,15-23(32)33)26(34)30-25/h6-13,16-17,22,24-25,31H,5,14-15H2,1-4H3,(H,30,34)(H,32,33)
• InChIKey: NACHJYHEUQLROB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89480998) is 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCS(=O)(=O)NC(c1ccc(Cl)cc1)C(C)C(C)C1NC(=O)C(C)(CC(=O)O)CC1c1cccc(Cl)c1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is NACHJYHEUQLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O5S/c1-5-37(35,36)31-24(18-9-11-20(28)12-10-18)16(2)17(3)25-22(19-7-6-8-21(29)13-19)14-27(4,15-23(32)33)26(34)30-25/h6-13,16-17,22,24-25,31H,5,14-15H2,1-4H3,(H,30,34)(H,32,33).

What are the key properties of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 569.55 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89480998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).