4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide

C32H31ClN4O5S — CID 129440945

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 129440945) has the molecular formula C32H31ClN4O5S and a molecular weight of 619.14 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 129440945
• Molecular Formula: C32H31ClN4O5S
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.17
• IUPAC Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
• SMILES: C[C@@H](NC(=O)COc1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C32H31ClN4O5S/c1-23(25-8-4-3-5-9-25)35-31(38)22-42-29-18-12-24(13-19-29)20-34-36-32(39)26-14-16-28(17-15-26)37(43(2,40)41)21-27-10-6-7-11-30(27)33/h3-20,23H,21-22H2,1-2H3,(H,35,38)(H,36,39)/t23-/m1/s1
• InChIKey: WOPLKVKDJOTTRI-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	5.33
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 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide (CID 129440945) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide is C[C@@H](NC(=O)COc1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1)c1ccccc1.

What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is WOPLKVKDJOTTRI-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31ClN4O5S/c1-23(25-8-4-3-5-9-25)35-31(38)22-42-29-18-12-24(13-19-29)20-34-36-32(39)26-14-16-28(17-15-26)37(43(2,40)41)21-27-10-6-7-11-30(27)33/h3-20,23H,21-22H2,1-2H3,(H,35,38)(H,36,39)/t23-/m1/s1.

What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide?

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 619.14 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 129440945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).