2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C28H34Cl2N2O5S — CID 67999801

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999801) has the molecular formula C28H34Cl2N2O5S and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999801
• Molecular Formula: C28H34Cl2N2O5S
• Molecular Weight: 581.56 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CNS(=O)(=O)C1(C)CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H34Cl2N2O5S/c1-4-22(17-31-38(36,37)28(3)12-13-28)32-25(18-8-10-20(29)11-9-18)23(19-6-5-7-21(30)14-19)15-27(2,26(32)35)16-24(33)34/h5-11,14,22-23,25,31H,4,12-13,15-17H2,1-3H3,(H,33,34)
• InChIKey: IEOSUBZRNGDXMD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 67999801) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CCC(CNS(=O)(=O)C1(C)CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is IEOSUBZRNGDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5S/c1-4-22(17-31-38(36,37)28(3)12-13-28)32-25(18-8-10-20(29)11-9-18)23(19-6-5-7-21(30)14-19)15-27(2,26(32)35)16-24(33)34/h5-11,14,22-23,25,31H,4,12-13,15-17H2,1-3H3,(H,33,34).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 581.56 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).