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

C38H35ClN4O5S — CID 126191769

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

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126191769) has the molecular formula C38H35ClN4O5S and a molecular weight of 695.24 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126191769
• Molecular Formula: C38H35ClN4O5S
• Molecular Weight: 695.24 g/mol
• Exact Mass: 694.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C38H35ClN4O5S/c1-27-12-22-34(23-13-27)49(46,47)43(25-30-14-18-32(39)19-15-30)36-11-7-6-10-35(36)38(45)42-40-24-29-16-20-33(21-17-29)48-26-37(44)41-28(2)31-8-4-3-5-9-31/h3-24,28H,25-26H2,1-2H3,(H,41,44)(H,42,45)/b40-24-/t28-/m1/s1
• InChIKey: ZRDMUOFBOWDVIT-ICYSTXJGSA-N
• XLogP: 7.06
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.24
LogP ≤ 5	7.06
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 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide (CID 126191769) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1.

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

The InChIKey is ZRDMUOFBOWDVIT-ICYSTXJGSA-N. The full InChI is InChI=1S/C38H35ClN4O5S/c1-27-12-22-34(23-13-27)49(46,47)43(25-30-14-18-32(39)19-15-30)36-11-7-6-10-35(36)38(45)42-40-24-29-16-20-33(21-17-29)48-26-37(44)41-28(2)31-8-4-3-5-9-31/h3-24,28H,25-26H2,1-2H3,(H,41,44)(H,42,45)/b40-24-/t28-/m1/s1.

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

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 695.24 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).