(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C23H21BrIN3O5S — CID 137120810

About (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 137120810) has the molecular formula C23H21BrIN3O5S and a molecular weight of 658.31 g/mol. Its IUPAC name is (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 137120810
• Molecular Formula: C23H21BrIN3O5S
• Molecular Weight: 658.31 g/mol
• Exact Mass: 656.94
• IUPAC Name: (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1cc(Br)cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)c1O
• InChI: InChI=1S/C23H21BrIN3O5S/c1-33-21-13-17(24)12-16(22(21)29)14-26-27-23(30)20(11-15-5-3-2-4-6-15)28-34(31,32)19-9-7-18(25)8-10-19/h2-10,12-14,20,28-29H,11H2,1H3,(H,27,30)/b26-14-/t20-/m1/s1
• InChIKey: MZOOWDSOGPAWML-QVISHHADSA-N
• XLogP: 3.81
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.31
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 137120810) is (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(Br)cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)c1O.

What is the InChIKey of (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is MZOOWDSOGPAWML-QVISHHADSA-N. The full InChI is InChI=1S/C23H21BrIN3O5S/c1-33-21-13-17(24)12-16(22(21)29)14-26-27-23(30)20(11-15-5-3-2-4-6-15)28-34(31,32)19-9-7-18(25)8-10-19/h2-10,12-14,20,28-29H,11H2,1H3,(H,27,30)/b26-14-/t20-/m1/s1.

What are the key properties of (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 658.31 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 137120810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).