2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C29H28Cl2N4O4S — CID 98100299

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98100299) has the molecular formula C29H28Cl2N4O4S and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98100299
• Molecular Formula: C29H28Cl2N4O4S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.12
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)Cc2ccccc2)cc1
• InChI: InChI=1S/C29H28Cl2N4O4S/c1-20-16-23(21(2)35(20)27-11-7-10-26(30)29(27)31)17-32-33-28(36)19-34(18-22-8-5-4-6-9-22)40(37,38)25-14-12-24(39-3)13-15-25/h4-17H,18-19H2,1-3H3,(H,33,36)/b32-17+
• InChIKey: ZKWHFJDGHYYWPE-VTNSRFBWSA-N
• XLogP: 5.75
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	5.75
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-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98100299) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)Cc2ccccc2)cc1.

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

The InChIKey is ZKWHFJDGHYYWPE-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4S/c1-20-16-23(21(2)35(20)27-11-7-10-26(30)29(27)31)17-32-33-28(36)19-34(18-22-8-5-4-6-9-22)40(37,38)25-14-12-24(39-3)13-15-25/h4-17H,18-19H2,1-3H3,(H,33,36)/b32-17+.

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 599.54 g/mol, XLogP of 5.75, 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-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98100299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).