(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C31H28BrI2N3O5S — CID 126006571

About (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126006571) has the molecular formula C31H28BrI2N3O5S and a molecular weight of 888.36 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126006571
• Molecular Formula: C31H28BrI2N3O5S
• Molecular Weight: 888.36 g/mol
• Exact Mass: 886.90
• IUPAC Name: (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C31H28BrI2N3O5S/c1-2-41-29-18-23(16-27(34)30(29)42-20-22-8-10-24(32)11-9-22)19-35-36-31(38)28(17-21-6-4-3-5-7-21)37-43(39,40)26-14-12-25(33)13-15-26/h3-16,18-19,28,37H,2,17,20H2,1H3,(H,36,38)/b35-19-/t28-/m0/s1
• InChIKey: DHJPLUJBYDEDJJ-RPRJBNNMSA-N
• XLogP: 6.68
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.36
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126006571) is (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is DHJPLUJBYDEDJJ-RPRJBNNMSA-N. The full InChI is InChI=1S/C31H28BrI2N3O5S/c1-2-41-29-18-23(16-27(34)30(29)42-20-22-8-10-24(32)11-9-22)19-35-36-31(38)28(17-21-6-4-3-5-7-21)37-43(39,40)26-14-12-25(33)13-15-26/h3-16,18-19,28,37H,2,17,20H2,1H3,(H,36,38)/b35-19-/t28-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 888.36 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126006571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).