3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide

C26H29ClN4O4S — CID 54435739

About 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide

3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide (PubChem CID 54435739) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide.

Molecular Properties

• Compound Name: 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide
• PubChem CID: 54435739
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide
• SMILES: [H]/N=C(\N)c1ccc(CCOc2cccc(N(CS(=O)(=O)c3ccccc3Cl)C(C)CC(N)=O)c2)cc1
• InChI: InChI=1S/C26H29ClN4O4S/c1-18(15-25(28)32)31(17-36(33,34)24-8-3-2-7-23(24)27)21-5-4-6-22(16-21)35-14-13-19-9-11-20(12-10-19)26(29)30/h2-12,16,18H,13-15,17H2,1H3,(H2,28,32)(H3,29,30)
• InChIKey: WKPHJVJZXPRGEU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 139.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.75
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 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide?

The IUPAC name of 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide (CID 54435739) is 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide.

What is the SMILES notation for 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide?

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

What is the InChIKey of 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide?

The InChIKey is WKPHJVJZXPRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-18(15-25(28)32)31(17-36(33,34)24-8-3-2-7-23(24)27)21-5-4-6-22(16-21)35-14-13-19-9-11-20(12-10-19)26(29)30/h2-12,16,18H,13-15,17H2,1H3,(H2,28,32)(H3,29,30).

What are the key properties of 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide?

3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide has a molecular weight of 529.06 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide is sourced from PubChem (CID 54435739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).