2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide

C21H24BrN5O5S2 — CID 73087993

About 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide

2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide (PubChem CID 73087993) has the molecular formula C21H24BrN5O5S2 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide
• PubChem CID: 73087993
• Molecular Formula: C21H24BrN5O5S2
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.04
• IUPAC Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide
• SMILES: Cn1cnnc1CSC(C)(C)C(NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C21H24BrN5O5S2/c1-21(2,33-12-18-24-23-13-27(18)3)19(20(28)25-29)26-34(30,31)17-10-8-16(9-11-17)32-15-6-4-14(22)5-7-15/h4-11,13,19,26,29H,12H2,1-3H3,(H,25,28)
• InChIKey: LLDTYWLHQRPASJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide?

The IUPAC name of 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide (CID 73087993) is 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide.

What is the SMILES notation for 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide?

The canonical SMILES for 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide is Cn1cnnc1CSC(C)(C)C(NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1)C(=O)NO.

What is the InChIKey of 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide?

The InChIKey is LLDTYWLHQRPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O5S2/c1-21(2,33-12-18-24-23-13-27(18)3)19(20(28)25-29)26-34(30,31)17-10-8-16(9-11-17)32-15-6-4-14(22)5-7-15/h4-11,13,19,26,29H,12H2,1-3H3,(H,25,28).

What are the key properties of 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide?

2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide has a molecular weight of 570.49 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanamide is sourced from PubChem (CID 73087993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).