(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 58573224) has the molecular formula C27H33Cl2NO3S and a molecular weight of 522.54 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID	58573224
Molecular Formula	C27H33Cl2NO3S
Molecular Weight	522.54 g/mol
Exact Mass	521.16
IUPAC Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
SMILES	C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)[C@H](C)S(C)(=O)=O)C1=O
InChI	InChI=1S/C27H33Cl2NO3S/c1-6-15-27(4)17-23(20-9-8-10-22(29)16-20)25(19-11-13-21(28)14-12-19)30(26(27)31)24(7-2)18(3)34(5,32)33/h6,8-14,16,18,23-25H,1,7,15,17H2,2-5H3/t18-,23+,24-,25+,27-/m0/s1
InChIKey	BMXXWHZICJJNEL-OCHYCKBXSA-N
XLogP	6.84
TPSA	54.45 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one (CID 58573224) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?

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

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?

The InChIKey is BMXXWHZICJJNEL-OCHYCKBXSA-N. The full InChI is InChI=1S/C27H33Cl2NO3S/c1-6-15-27(4)17-23(20-9-8-10-22(29)16-20)25(19-11-13-21(28)14-12-19)30(26(27)31)24(7-2)18(3)34(5,32)33/h6,8-14,16,18,23-25H,1,7,15,17H2,2-5H3/t18-,23+,24-,25+,27-/m0/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 522.54 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).