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

C24H23BrIN3O5S — CID 137120800

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

(2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 137120800) has the molecular formula C24H23BrIN3O5S and a molecular weight of 672.34 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 137120800
• Molecular Formula: C24H23BrIN3O5S
• Molecular Weight: 672.34 g/mol
• Exact Mass: 670.96
• IUPAC Name: (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(Br)c1O
• InChI: InChI=1S/C24H23BrIN3O5S/c1-2-34-22-14-17(12-20(25)23(22)30)15-27-28-24(31)21(13-16-6-4-3-5-7-16)29-35(32,33)19-10-8-18(26)9-11-19/h3-12,14-15,21,29-30H,2,13H2,1H3,(H,28,31)/b27-15-/t21-/m1/s1
• InChIKey: BJHFLMSCOCKVCF-LZUVTCDBSA-N
• XLogP: 4.20
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.34
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 137120800) is (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(Br)c1O.

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

The InChIKey is BJHFLMSCOCKVCF-LZUVTCDBSA-N. The full InChI is InChI=1S/C24H23BrIN3O5S/c1-2-34-22-14-17(12-20(25)23(22)30)15-27-28-24(31)21(13-16-6-4-3-5-7-16)29-35(32,33)19-10-8-18(26)9-11-19/h3-12,14-15,21,29-30H,2,13H2,1H3,(H,28,31)/b27-15-/t21-/m1/s1.

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

(2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 672.34 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 137120800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).