2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide

C30H35N3O6S — CID 87931660

About 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide

2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide (PubChem CID 87931660) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide.

Molecular Properties

• Compound Name: 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
• PubChem CID: 87931660
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
• SMILES: CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC(=O)NO)C(=O)NC2c3ccccc3CC2O)cc1
• InChI: InChI=1S/C30H35N3O6S/c1-30(2,3)33-40(38,39)26-11-7-6-9-23(26)20-14-12-19(13-15-20)16-22(18-27(35)32-37)29(36)31-28-24-10-5-4-8-21(24)17-25(28)34/h4-15,22,25,28,33-34,37H,16-18H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: SBQLOBWDHMXOHB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide?

The IUPAC name of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide (CID 87931660) is 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide.

What is the SMILES notation for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide?

The canonical SMILES for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC(=O)NO)C(=O)NC2c3ccccc3CC2O)cc1.

What is the InChIKey of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide?

The InChIKey is SBQLOBWDHMXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-30(2,3)33-40(38,39)26-11-7-6-9-23(26)20-14-12-19(13-15-20)16-22(18-27(35)32-37)29(36)31-28-24-10-5-4-8-21(24)17-25(28)34/h4-15,22,25,28,33-34,37H,16-18H2,1-3H3,(H,31,36)(H,32,35).

What are the key properties of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide?

2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide has a molecular weight of 565.69 g/mol, XLogP of 3.26, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide is sourced from PubChem (CID 87931660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).