N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide

C28H43N3O4S — CID 513418

About N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide (PubChem CID 513418) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide
• PubChem CID: 513418
• Molecular Formula: C28H43N3O4S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.30
• IUPAC Name: N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C28H43N3O4S/c1-22(2)19-31(36(34,35)27-16-14-24(5)15-17-27)26(21-32)13-9-10-18-29-28(33)20-30(23(3)4)25-11-7-6-8-12-25/h6-8,11-12,14-17,22-23,26,32H,9-10,13,18-21H2,1-5H3,(H,29,33)/t26-/m0/s1
• InChIKey: DKTCANLBUFELFO-SANMLTNESA-N
• XLogP: 4.20
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide?

The IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide (CID 513418) is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide.

What is the SMILES notation for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide?

The canonical SMILES for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)C(C)C)cc1.

What is the InChIKey of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide?

The InChIKey is DKTCANLBUFELFO-SANMLTNESA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-22(2)19-31(36(34,35)27-16-14-24(5)15-17-27)26(21-32)13-9-10-18-29-28(33)20-30(23(3)4)25-11-7-6-8-12-25/h6-8,11-12,14-17,22-23,26,32H,9-10,13,18-21H2,1-5H3,(H,29,33)/t26-/m0/s1.

What are the key properties of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide?

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide has a molecular weight of 517.74 g/mol, XLogP of 4.20, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-(N-propan-2-ylanilino)acetamide is sourced from PubChem (CID 513418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).