2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

C34H47N3O6S — CID 513422

About 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (PubChem CID 513422) has the molecular formula C34H47N3O6S and a molecular weight of 625.83 g/mol. Its IUPAC name is 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
• PubChem CID: 513422
• Molecular Formula: C34H47N3O6S
• Molecular Weight: 625.83 g/mol
• Exact Mass: 625.32
• IUPAC Name: 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
• SMILES: COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1OC
• InChI: InChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-17-14-27(3)15-18-31)30(25-38)13-9-10-20-35-34(39)24-36(29-11-7-6-8-12-29)23-28-16-19-32(42-4)33(21-28)43-5/h6-8,11-12,14-19,21,26,30,38H,9-10,13,20,22-25H2,1-5H3,(H,35,39)/t30-/m0/s1
• InChIKey: QTIDFKQAHPGAQB-PMERELPUSA-N
• XLogP: 5.01
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.83
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?

The IUPAC name of 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (CID 513422) is 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.

What is the SMILES notation for 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?

The canonical SMILES for 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1OC.

What is the InChIKey of 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?

The InChIKey is QTIDFKQAHPGAQB-PMERELPUSA-N. The full InChI is InChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-17-14-27(3)15-18-31)30(25-38)13-9-10-20-35-34(39)24-36(29-11-7-6-8-12-29)23-28-16-19-32(42-4)33(21-28)43-5/h6-8,11-12,14-19,21,26,30,38H,9-10,13,20,22-25H2,1-5H3,(H,35,39)/t30-/m0/s1.

What are the key properties of 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?

2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide has a molecular weight of 625.83 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is sourced from PubChem (CID 513422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).