N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide

C34H39BrCl2FN3O3S — CID 166930390

About N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide

N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide (PubChem CID 166930390) has the molecular formula C34H39BrCl2FN3O3S and a molecular weight of 739.58 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide
• PubChem CID: 166930390
• Molecular Formula: C34H39BrCl2FN3O3S
• Molecular Weight: 739.58 g/mol
• Exact Mass: 737.13
• IUPAC Name: N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide
• SMILES: [H]N=S(=O)(CC(C(C)C)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(F)c(Br)c2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C34H39BrCl2FN3O3S/c1-20(2)30(19-45(39,44)21(3)4)41-32(22-9-11-24(36)12-10-22)27(23-7-6-8-25(37)15-23)17-34(5,33(41)43)18-31(42)40-26-13-14-29(38)28(35)16-26/h6-16,20-21,27,30,32,39H,17-19H2,1-5H3,(H,40,42)/t27-,30?,32-,34-,45?/m1/s1
• InChIKey: NMISRMNVCCGBFD-MBQOJPGQSA-N
• XLogP: 9.47
• TPSA: 90.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.58
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide?

The IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide (CID 166930390) is N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide.

What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide?

The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide is [H]N=S(=O)(CC(C(C)C)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(F)c(Br)c2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide?

The InChIKey is NMISRMNVCCGBFD-MBQOJPGQSA-N. The full InChI is InChI=1S/C34H39BrCl2FN3O3S/c1-20(2)30(19-45(39,44)21(3)4)41-32(22-9-11-24(36)12-10-22)27(23-7-6-8-25(37)15-23)17-34(5,33(41)43)18-31(42)40-26-13-14-29(38)28(35)16-26/h6-16,20-21,27,30,32,39H,17-19H2,1-5H3,(H,40,42)/t27-,30?,32-,34-,45?/m1/s1.

What are the key properties of N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide?

N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide has a molecular weight of 739.58 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 166930390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).