2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide

C31H41Cl2N3O5S2 — CID 162424026

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide (PubChem CID 162424026) has the molecular formula C31H41Cl2N3O5S2 and a molecular weight of 670.73 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide
• PubChem CID: 162424026
• Molecular Formula: C31H41Cl2N3O5S2
• Molecular Weight: 670.73 g/mol
• Exact Mass: 669.19
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide
• SMILES: [H]N=S(=O)(NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O)C1CC1
• InChI: InChI=1S/C31H41Cl2N3O5S2/c1-19(2)27(18-42(39,40)20(3)4)36-29(21-9-11-23(32)12-10-21)26(22-7-6-8-24(33)15-22)16-31(5,30(36)38)17-28(37)35-43(34,41)25-13-14-25/h6-12,15,19-20,25-27,29H,13-14,16-18H2,1-5H3,(H2,34,35,37,41)/t26-,27-,29-,31-,43?/m1/s1
• InChIKey: XXTSTFLYXRMZEE-DTGMSSTCSA-N
• XLogP: 6.54
• TPSA: 124.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide (CID 162424026) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide is [H]N=S(=O)(NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O)C1CC1.

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

The InChIKey is XXTSTFLYXRMZEE-DTGMSSTCSA-N. The full InChI is InChI=1S/C31H41Cl2N3O5S2/c1-19(2)27(18-42(39,40)20(3)4)36-29(21-9-11-23(32)12-10-21)26(22-7-6-8-24(33)15-22)16-31(5,30(36)38)17-28(37)35-43(34,41)25-13-14-25/h6-12,15,19-20,25-27,29H,13-14,16-18H2,1-5H3,(H2,34,35,37,41)/t26-,27-,29-,31-,43?/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide has a molecular weight of 670.73 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide is sourced from PubChem (CID 162424026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).