5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide

C29H34N4O8S — CID 19970568

About 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide

5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide (PubChem CID 19970568) has the molecular formula C29H34N4O8S and a molecular weight of 598.68 g/mol. Its IUPAC name is 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
• PubChem CID: 19970568
• Molecular Formula: C29H34N4O8S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.21
• IUPAC Name: 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
• SMILES: COCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccc(OC)c(OC)c3)cc2)cn1
• InChI: InChI=1S/C29H34N4O8S/c1-39-17-16-31-29(36)24-11-8-22(19-32-24)28(35)33-42(37,38)23-9-4-20(5-10-23)14-15-30-27(34)13-7-21-6-12-25(40-2)26(18-21)41-3/h4-6,8-12,18-19H,7,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,33,35)
• InChIKey: BOQIBFWZQJDXLH-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide (CID 19970568) is 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide is COCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccc(OC)c(OC)c3)cc2)cn1.

What is the InChIKey of 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide?

The InChIKey is BOQIBFWZQJDXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8S/c1-39-17-16-31-29(36)24-11-8-22(19-32-24)28(35)33-42(37,38)23-9-4-20(5-10-23)14-15-30-27(34)13-7-21-6-12-25(40-2)26(18-21)41-3/h4-6,8-12,18-19H,7,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,33,35).

What are the key properties of 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide?

5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide has a molecular weight of 598.68 g/mol, XLogP of 1.89, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide is sourced from PubChem (CID 19970568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).