N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide

C28H34Cl2N2O3S — CID 163558138

About N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide

N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide (PubChem CID 163558138) has the molecular formula C28H34Cl2N2O3S and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
• PubChem CID: 163558138
• Molecular Formula: C28H34Cl2N2O3S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
• SMILES: C=CC[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CN(C)S(=O)(=O)C2CC2)C1=O
• InChI: InChI=1S/C28H34Cl2N2O3S/c1-4-7-21-17-26(20-8-6-9-23(30)16-20)27(19-10-12-22(29)13-11-19)32(28(21)33)24(5-2)18-31(3)36(34,35)25-14-15-25/h4,6,8-13,16,21,24-27H,1,5,7,14-15,17-18H2,2-3H3/t21-,24?,26?,27-/m1/s1
• InChIKey: FOVWGGHQYLEXLH-IWFGKXNUSA-N
• XLogP: 6.45
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	6.45
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-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?

The IUPAC name of N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide (CID 163558138) is N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide.

What is the SMILES notation for N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?

The canonical SMILES for N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide is C=CC[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CN(C)S(=O)(=O)C2CC2)C1=O.

What is the InChIKey of N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?

The InChIKey is FOVWGGHQYLEXLH-IWFGKXNUSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3S/c1-4-7-21-17-26(20-8-6-9-23(30)16-20)27(19-10-12-22(29)13-11-19)32(28(21)33)24(5-2)18-31(3)36(34,35)25-14-15-25/h4,6,8-13,16,21,24-27H,1,5,7,14-15,17-18H2,2-3H3/t21-,24?,26?,27-/m1/s1.

What are the key properties of N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide?

N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide has a molecular weight of 549.56 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 163558138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).