2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide

C24H25ClN4O4S — CID 54324120

About 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide

2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide (PubChem CID 54324120) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide
• PubChem CID: 54324120
• Molecular Formula: C24H25ClN4O4S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide
• SMILES: [H]/N=C(\N)c1ccc(CCOc2cccc(N(C)CC(=O)NS(=O)(=O)c3ccccc3Cl)c2)cc1
• InChI: InChI=1S/C24H25ClN4O4S/c1-29(16-23(30)28-34(31,32)22-8-3-2-7-21(22)25)19-5-4-6-20(15-19)33-14-13-17-9-11-18(12-10-17)24(26)27/h2-12,15H,13-14,16H2,1H3,(H3,26,27)(H,28,30)
• InChIKey: STSBTROSZFRWJM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide?

The IUPAC name of 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide (CID 54324120) is 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide.

What is the SMILES notation for 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide?

The canonical SMILES for 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide is [H]/N=C(\N)c1ccc(CCOc2cccc(N(C)CC(=O)NS(=O)(=O)c3ccccc3Cl)c2)cc1.

What is the InChIKey of 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide?

The InChIKey is STSBTROSZFRWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-29(16-23(30)28-34(31,32)22-8-3-2-7-21(22)25)19-5-4-6-20(15-19)33-14-13-17-9-11-18(12-10-17)24(26)27/h2-12,15H,13-14,16H2,1H3,(H3,26,27)(H,28,30).

What are the key properties of 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide?

2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide has a molecular weight of 501.01 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 54324120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).