N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide

C33H36Cl2N2O3S — CID 76834760

About N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide

N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide (PubChem CID 76834760) has the molecular formula C33H36Cl2N2O3S and a molecular weight of 611.64 g/mol. Its IUPAC name is N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide
• PubChem CID: 76834760
• Molecular Formula: C33H36Cl2N2O3S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide
• SMILES: C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2)S(C)(=O)=O)C2CC2)C1=O
• InChI: InChI=1S/C33H36Cl2N2O3S/c1-4-19-33(2)21-29(25-9-8-10-27(35)20-25)31(24-15-17-26(34)18-16-24)37(32(33)38)30(23-13-14-23)22-36(41(3,39)40)28-11-6-5-7-12-28/h4-12,15-18,20,23,29-31H,1,13-14,19,21-22H2,2-3H3
• InChIKey: JMGLXCUAPGQNFM-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide?

The IUPAC name of N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide (CID 76834760) is N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide.

What is the SMILES notation for N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide?

The canonical SMILES for N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2)S(C)(=O)=O)C2CC2)C1=O.

What is the InChIKey of N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide?

The InChIKey is JMGLXCUAPGQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N2O3S/c1-4-19-33(2)21-29(25-9-8-10-27(35)20-25)31(24-15-17-26(34)18-16-24)37(32(33)38)30(23-13-14-23)22-36(41(3,39)40)28-11-6-5-7-12-28/h4-12,15-18,20,23,29-31H,1,13-14,19,21-22H2,2-3H3.

What are the key properties of N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide?

N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide has a molecular weight of 611.64 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 76834760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).