N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide

C24H33N3O6S2 — CID 142084710

About N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide

N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide (PubChem CID 142084710) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
• PubChem CID: 142084710
• Molecular Formula: C24H33N3O6S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)CSc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H33N3O6S2/c1-19(2)16-26(35(32,33)23-13-11-20(12-14-23)27(30)31)21(17-28)8-6-7-15-25-24(29)18-34-22-9-4-3-5-10-22/h3-5,9-14,19,21,28H,6-8,15-18H2,1-2H3,(H,25,29)/t21-/m0/s1
• InChIKey: WEELPLSVWQPIJT-NRFANRHFSA-N
• XLogP: 3.68
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.68
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-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide?

The IUPAC name of N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide (CID 142084710) is N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide.

What is the SMILES notation for N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide?

The canonical SMILES for N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CSc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide?

The InChIKey is WEELPLSVWQPIJT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-19(2)16-26(35(32,33)23-13-11-20(12-14-23)27(30)31)21(17-28)8-6-7-15-25-24(29)18-34-22-9-4-3-5-10-22/h3-5,9-14,19,21,28H,6-8,15-18H2,1-2H3,(H,25,29)/t21-/m0/s1.

What are the key properties of N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide?

N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide has a molecular weight of 523.68 g/mol, XLogP of 3.68, 15 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-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 142084710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).