(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one

C29H35Cl2NO3S — CID 163740586

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 163740586) has the molecular formula C29H35Cl2NO3S and a molecular weight of 548.58 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one
• PubChem CID: 163740586
• Molecular Formula: C29H35Cl2NO3S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 547.17
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-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(CS(=O)(=O)C(C)C)=C(C)C)C1=O
• InChI: InChI=1S/C29H35Cl2NO3S/c1-7-15-29(6)17-25(22-9-8-10-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)26(19(2)3)18-36(34,35)20(4)5/h7-14,16,20,25,27H,1,15,17-18H2,2-6H3/t25-,27-,29+/m1/s1
• InChIKey: LHJQQGZTSFDSJM-NLFWHDTNSA-N
• XLogP: 7.75
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	7.75
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 (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one (CID 163740586) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-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-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-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(CS(=O)(=O)C(C)C)=C(C)C)C1=O.

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

The InChIKey is LHJQQGZTSFDSJM-NLFWHDTNSA-N. The full InChI is InChI=1S/C29H35Cl2NO3S/c1-7-15-29(6)17-25(22-9-8-10-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)26(19(2)3)18-36(34,35)20(4)5/h7-14,16,20,25,27H,1,15,17-18H2,2-6H3/t25-,27-,29+/m1/s1.

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 548.58 g/mol, XLogP of 7.75, 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-(3-methyl-1-propan-2-ylsulfonylbut-2-en-2-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 163740586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).