2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C34H31ClN4O4S — CID 98100387

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 98100387) has the molecular formula C34H31ClN4O4S and a molecular weight of 627.17 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 98100387
• Molecular Formula: C34H31ClN4O4S
• Molecular Weight: 627.17 g/mol
• Exact Mass: 626.18
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N/N=C\c2cc(C)n(-c3ccccc3Cl)c2C)cc1
• InChI: InChI=1S/C34H31ClN4O4S/c1-24-21-27(25(2)39(24)33-16-10-8-14-31(33)35)22-36-37-34(40)30-13-7-9-15-32(30)38(23-26-11-5-4-6-12-26)44(41,42)29-19-17-28(43-3)18-20-29/h4-22H,23H2,1-3H3,(H,37,40)/b36-22-
• InChIKey: FGOBYZRTFMUXJJ-ICUTVXMZSA-N
• XLogP: 6.92
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.17
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 98100387) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N/N=C\c2cc(C)n(-c3ccccc3Cl)c2C)cc1.

What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The InChIKey is FGOBYZRTFMUXJJ-ICUTVXMZSA-N. The full InChI is InChI=1S/C34H31ClN4O4S/c1-24-21-27(25(2)39(24)33-16-10-8-14-31(33)35)22-36-37-34(40)30-13-7-9-15-32(30)38(23-26-11-5-4-6-12-26)44(41,42)29-19-17-28(43-3)18-20-29/h4-22H,23H2,1-3H3,(H,37,40)/b36-22-.

What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 627.17 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 98100387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).