(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C32H31Cl2N3O5S — CID 126005845

About (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126005845) has the molecular formula C32H31Cl2N3O5S and a molecular weight of 640.59 g/mol. Its IUPAC name is (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126005845
• Molecular Formula: C32H31Cl2N3O5S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 639.14
• IUPAC Name: (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: CCOc1cc(/C=N\NC(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H31Cl2N3O5S/c1-3-41-30-18-24(17-28(34)32(30)42-21-23-11-13-26(33)14-12-23)20-35-36-31(38)19-29(25-7-5-4-6-8-25)37-43(39,40)27-15-9-22(2)10-16-27/h4-18,20,29,37H,3,19,21H2,1-2H3,(H,36,38)/b35-20-/t29-/m1/s1
• InChIKey: QCXLGXNMDIXDBA-VJVCGNSCSA-N
• XLogP: 6.84
• 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	640.59
LogP ≤ 5	6.84
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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126005845) is (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is QCXLGXNMDIXDBA-VJVCGNSCSA-N. The full InChI is InChI=1S/C32H31Cl2N3O5S/c1-3-41-30-18-24(17-28(34)32(30)42-21-23-11-13-26(33)14-12-23)20-35-36-31(38)19-29(25-7-5-4-6-8-25)37-43(39,40)27-15-9-22(2)10-16-27/h4-18,20,29,37H,3,19,21H2,1-2H3,(H,36,38)/b35-20-/t29-/m1/s1.

What are the key properties of (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 640.59 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126005845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).