2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C34H36Cl2N2O5S — CID 67999119

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999119) has the molecular formula C34H36Cl2N2O5S and a molecular weight of 655.64 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999119
• Molecular Formula: C34H36Cl2N2O5S
• Molecular Weight: 655.64 g/mol
• Exact Mass: 654.17
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2)S(=O)(=O)C2CC2)C2CC2)C1=O
• InChI: InChI=1S/C34H36Cl2N2O5S/c1-34(20-31(39)40)19-29(24-6-5-7-26(36)18-24)32(23-12-14-25(35)15-13-23)38(33(34)41)30(22-10-11-22)21-37(27-8-3-2-4-9-27)44(42,43)28-16-17-28/h2-9,12-15,18,22,28-30,32H,10-11,16-17,19-21H2,1H3,(H,39,40)
• InChIKey: NYHVRQUREFPNOX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999119) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2)S(=O)(=O)C2CC2)C2CC2)C1=O.

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

The InChIKey is NYHVRQUREFPNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N2O5S/c1-34(20-31(39)40)19-29(24-6-5-7-26(36)18-24)32(23-12-14-25(35)15-13-23)38(33(34)41)30(22-10-11-22)21-37(27-8-3-2-4-9-27)44(42,43)28-16-17-28/h2-9,12-15,18,22,28-30,32H,10-11,16-17,19-21H2,1H3,(H,39,40).

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

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 655.64 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).