(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

IUPAC(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
SMILESCC(C)C(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O
InChIInChI=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
InChIKeyCTXQDZATDMEJHE-XUNZJTMSSA-N
MW484.10 g/mol
LogP5.47
Rot. Bonds9

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 CID145382016
Molecular FormulaC25H38ClNO4S
Molecular Weight484.10 g/mol
Exact Mass483.22
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
SMILESCC(C)C(=O)C[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O
InChIInChI=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
InChIKeyCTXQDZATDMEJHE-XUNZJTMSSA-N
XLogP5.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.10
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).