(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C24H23Br2N3O5S — CID 137127509

About (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 137127509) has the molecular formula C24H23Br2N3O5S and a molecular weight of 625.34 g/mol. Its IUPAC name is (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 137127509
• Molecular Formula: C24H23Br2N3O5S
• Molecular Weight: 625.34 g/mol
• Exact Mass: 622.97
• IUPAC Name: (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C24H23Br2N3O5S/c1-15-8-10-18(11-9-15)35(32,33)29-19(16-6-4-3-5-7-16)13-21(30)28-27-14-17-12-20(34-2)24(31)23(26)22(17)25/h3-12,14,19,29,31H,13H2,1-2H3,(H,28,30)/b27-14-/t19-/m0/s1
• InChIKey: QOUHDOMCQYFIIF-QUNIRZABSA-N
• XLogP: 4.79
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.34
LogP ≤ 5	4.79
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 137127509) is (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c(Br)c(Br)c1O.

What is the InChIKey of (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is QOUHDOMCQYFIIF-QUNIRZABSA-N. The full InChI is InChI=1S/C24H23Br2N3O5S/c1-15-8-10-18(11-9-15)35(32,33)29-19(16-6-4-3-5-7-16)13-21(30)28-27-14-17-12-20(34-2)24(31)23(26)22(17)25/h3-12,14,19,29,31H,13H2,1-2H3,(H,28,30)/b27-14-/t19-/m0/s1.

What are the key properties of (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 625.34 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 137127509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).