N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

C30H28ClN3O5S — CID 4078095

About N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 4078095) has the molecular formula C30H28ClN3O5S and a molecular weight of 578.09 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 4078095
• Molecular Formula: C30H28ClN3O5S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: CCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H28ClN3O5S/c1-3-38-29-18-23(8-17-28(29)39-20-22-6-11-25(31)12-7-22)19-32-33-30(35)24-9-13-26(14-10-24)34-40(36,37)27-15-4-21(2)5-16-27/h4-19,34H,3,20H2,1-2H3,(H,33,35)
• InChIKey: YETXPQKKDRHVAQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	6.19
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 N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 4078095) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is CCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is YETXPQKKDRHVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5S/c1-3-38-29-18-23(8-17-28(29)39-20-22-6-11-25(31)12-7-22)19-32-33-30(35)24-9-13-26(14-10-24)34-40(36,37)27-15-4-21(2)5-16-27/h4-19,34H,3,20H2,1-2H3,(H,33,35).

What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 578.09 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 4078095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).