2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide

C27H38BrN3O4S — CID 98394308

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide (PubChem CID 98394308) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide
• PubChem CID: 98394308
• Molecular Formula: C27H38BrN3O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide
• SMILES: O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
• InChI: InChI=1S/C27H38BrN3O4S/c28-27-16-20-12-21(17-27)15-26(14-20,19-27)18-25(32)29-23-13-22(36(33,34)31-8-10-35-11-9-31)4-5-24(23)30-6-2-1-3-7-30/h4-5,13,20-21H,1-3,6-12,14-19H2,(H,29,32)/t20-,21-,26?,27?/m1/s1
• InChIKey: QZLHKJURLGUDPV-CUFNRJLSSA-N
• XLogP: 4.76
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide (CID 98394308) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1.

What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide?

The InChIKey is QZLHKJURLGUDPV-CUFNRJLSSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c28-27-16-20-12-21(17-27)15-26(14-20,19-27)18-25(32)29-23-13-22(36(33,34)31-8-10-35-11-9-31)4-5-24(23)30-6-2-1-3-7-30/h4-5,13,20-21H,1-3,6-12,14-19H2,(H,29,32)/t20-,21-,26?,27?/m1/s1.

What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide?

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide has a molecular weight of 580.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 98394308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).