4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide

C26H26ClN5O6S — CID 43880141

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 43880141) has the molecular formula C26H26ClN5O6S and a molecular weight of 572.04 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 43880141
• Molecular Formula: C26H26ClN5O6S
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.13
• IUPAC Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
• SMILES: CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
• InChI: InChI=1S/C26H26ClN5O6S/c1-39(36,37)31(18-20-4-2-3-5-24(20)27)22-8-6-19(7-9-22)26(33)29-28-17-21-16-23(32(34)35)10-11-25(21)30-12-14-38-15-13-30/h2-11,16-17H,12-15,18H2,1H3,(H,29,33)/b28-17+
• InChIKey: HFCHTAKQBYYNNS-OGLMXYFKSA-N
• XLogP: 3.81
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide (CID 43880141) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.

What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The InChIKey is HFCHTAKQBYYNNS-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H26ClN5O6S/c1-39(36,37)31(18-20-4-2-3-5-24(20)27)22-8-6-19(7-9-22)26(33)29-28-17-21-16-23(32(34)35)10-11-25(21)30-12-14-38-15-13-30/h2-11,16-17H,12-15,18H2,1H3,(H,29,33)/b28-17+.

What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 572.04 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 43880141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).