5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide

C27H31ClN4O4S — CID 54331713

About 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide

5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide (PubChem CID 54331713) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide.

Molecular Properties

• Compound Name: 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide
• PubChem CID: 54331713
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CCOc2cccc(N(CCCCC(N)=O)CS(=O)(=O)c3ccccc3Cl)c2)cc1
• InChI: InChI=1S/C27H31ClN4O4S/c28-24-8-1-2-9-25(24)37(34,35)19-32(16-4-3-10-26(29)33)22-6-5-7-23(18-22)36-17-15-20-11-13-21(14-12-20)27(30)31/h1-2,5-9,11-14,18H,3-4,10,15-17,19H2,(H2,29,33)(H3,30,31)
• InChIKey: SYULVHZSLCHCAY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 139.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide?

The IUPAC name of 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide (CID 54331713) is 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide.

What is the SMILES notation for 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide?

The canonical SMILES for 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide is [H]/N=C(\N)c1ccc(CCOc2cccc(N(CCCCC(N)=O)CS(=O)(=O)c3ccccc3Cl)c2)cc1.

What is the InChIKey of 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide?

The InChIKey is SYULVHZSLCHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c28-24-8-1-2-9-25(24)37(34,35)19-32(16-4-3-10-26(29)33)22-6-5-7-23(18-22)36-17-15-20-11-13-21(14-12-20)27(30)31/h1-2,5-9,11-14,18H,3-4,10,15-17,19H2,(H2,29,33)(H3,30,31).

What are the key properties of 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide?

5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide has a molecular weight of 543.09 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide is sourced from PubChem (CID 54331713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).