(3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one

C25H36ClNO5S — CID 138642322

About (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one

(3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one (PubChem CID 138642322) has the molecular formula C25H36ClNO5S and a molecular weight of 498.09 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one
• PubChem CID: 138642322
• Molecular Formula: C25H36ClNO5S
• Molecular Weight: 498.09 g/mol
• Exact Mass: 497.20
• IUPAC Name: (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one
• SMILES: CCC(/C=C/S(=O)(=O)CC)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)CCC1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H36ClNO5S/c1-6-20(13-15-33(29,30)7-2)27-22(18-8-10-19(26)11-9-18)12-14-25(5,23(27)28)16-21-17-31-24(3,4)32-21/h8-11,13,15,20-22H,6-7,12,14,16-17H2,1-5H3/b15-13+/t20?,21?,22?,25-/m1/s1
• InChIKey: MPALQUDJESHVBV-ZIJMEVERSA-N
• XLogP: 5.28
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.09
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one?

The IUPAC name of (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one (CID 138642322) is (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one.

What is the SMILES notation for (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one?

The canonical SMILES for (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one is CCC(/C=C/S(=O)(=O)CC)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)CCC1c1ccc(Cl)cc1.

What is the InChIKey of (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one?

The InChIKey is MPALQUDJESHVBV-ZIJMEVERSA-N. The full InChI is InChI=1S/C25H36ClNO5S/c1-6-20(13-15-33(29,30)7-2)27-22(18-8-10-19(26)11-9-18)12-14-25(5,23(27)28)16-21-17-31-24(3,4)32-21/h8-11,13,15,20-22H,6-7,12,14,16-17H2,1-5H3/b15-13+/t20?,21?,22?,25-/m1/s1.

What are the key properties of (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one?

(3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one has a molecular weight of 498.09 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(E)-1-ethylsulfonylpent-1-en-3-yl]-3-methylpiperidin-2-one is sourced from PubChem (CID 138642322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).