(3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C27H26BrN3O5S — CID 126008018

About (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126008018) has the molecular formula C27H26BrN3O5S and a molecular weight of 584.49 g/mol. Its IUPAC name is (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126008018
• Molecular Formula: C27H26BrN3O5S
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.08
• IUPAC Name: (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: C#CCOc1c(/C=N\NC(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Br)cc1OC
• InChI: InChI=1S/C27H26BrN3O5S/c1-4-14-36-27-21(15-22(28)16-25(27)35-3)18-29-30-26(32)17-24(20-8-6-5-7-9-20)31-37(33,34)23-12-10-19(2)11-13-23/h1,5-13,15-16,18,24,31H,14,17H2,2-3H3,(H,30,32)/b29-18-/t24-/m1/s1
• InChIKey: IERCQEQDWGXVMP-APYOZOMWSA-N
• XLogP: 4.34
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126008018) is (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is C#CCOc1c(/C=N\NC(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Br)cc1OC.

What is the InChIKey of (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is IERCQEQDWGXVMP-APYOZOMWSA-N. The full InChI is InChI=1S/C27H26BrN3O5S/c1-4-14-36-27-21(15-22(28)16-25(27)35-3)18-29-30-26(32)17-24(20-8-6-5-7-9-20)31-37(33,34)23-12-10-19(2)11-13-23/h1,5-13,15-16,18,24,31H,14,17H2,2-3H3,(H,30,32)/b29-18-/t24-/m1/s1.

What are the key properties of (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 584.49 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(Z)-(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126008018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).