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

C32H42N4O6S — CID 513425

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

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide (PubChem CID 513425) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide.

Molecular Properties

• Compound Name: N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide
• PubChem CID: 513425
• Molecular Formula: C32H42N4O6S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.28
• IUPAC Name: N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
• InChI: InChI=1S/C32H42N4O6S/c1-25(2)21-35(43(41,42)31-17-15-26(3)16-18-31)30(24-37)13-7-8-19-33-32(38)23-34(28-11-5-4-6-12-28)22-27-10-9-14-29(20-27)36(39)40/h4-6,9-12,14-18,20,25,30,37H,7-8,13,19,21-24H2,1-3H3,(H,33,38)/t30-/m0/s1
• InChIKey: XFXPDDPZRKCPBM-PMERELPUSA-N
• XLogP: 4.90
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(3-nitrophenyl)methyl]anilino]acetamide?

The IUPAC name of N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide (CID 513425) is N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide.

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

The canonical SMILES for N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.

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

The InChIKey is XFXPDDPZRKCPBM-PMERELPUSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-25(2)21-35(43(41,42)31-17-15-26(3)16-18-31)30(24-37)13-7-8-19-33-32(38)23-34(28-11-5-4-6-12-28)22-27-10-9-14-29(20-27)36(39)40/h4-6,9-12,14-18,20,25,30,37H,7-8,13,19,21-24H2,1-3H3,(H,33,38)/t30-/m0/s1.

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

N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide has a molecular weight of 610.78 g/mol, XLogP of 4.90, 17 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(3-nitrophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).