(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one

C25H38ClNO4S — CID 145382016

About (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one

(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one (PubChem CID 145382016) has the molecular formula C25H38ClNO4S and a molecular weight of 484.10 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one.

Molecular Properties

• Compound Name: (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
• PubChem CID: 145382016
• Molecular Formula: C25H38ClNO4S
• Molecular Weight: 484.10 g/mol
• Exact Mass: 483.22
• IUPAC Name: (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
• SMILES: CC(C)C(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O
• InChI: InChI=1S/C25H38ClNO4S/c1-16(2)22(15-32(30,31)18(5)6)27-21(19-8-10-20(26)11-9-19)12-13-25(7,24(27)29)14-23(28)17(3)4/h8-11,16-18,21-22H,12-15H2,1-7H3/t21?,22?,25-/m1/s1
• InChIKey: CTXQDZATDMEJHE-XUNZJTMSSA-N
• XLogP: 5.47
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.10
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one?

The IUPAC name of (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one (CID 145382016) is (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one.

What is the SMILES notation for (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one?

The canonical SMILES for (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one is CC(C)C(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O.

What is the InChIKey of (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one?

The InChIKey is CTXQDZATDMEJHE-XUNZJTMSSA-N. The full InChI is InChI=1S/C25H38ClNO4S/c1-16(2)22(15-32(30,31)18(5)6)27-21(19-8-10-20(26)11-9-19)12-13-25(7,24(27)29)14-23(28)17(3)4/h8-11,16-18,21-22H,12-15H2,1-7H3/t21?,22?,25-/m1/s1.

What are the key properties of (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one?

(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one has a molecular weight of 484.10 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one is sourced from PubChem (CID 145382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).