N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide

C31H41N3O6S — CID 3924206

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide (PubChem CID 3924206) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide
• PubChem CID: 3924206
• Molecular Formula: C31H41N3O6S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.27
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C31H41N3O6S/c1-24-7-12-28(13-8-24)41(36,37)34(20-19-32-16-5-6-17-32)23-31(35)33(22-27-11-9-25(2)40-27)18-15-26-10-14-29(38-3)30(21-26)39-4/h7-14,21H,5-6,15-20,22-23H2,1-4H3
• InChIKey: WAIPLWFHKNKJQE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 92.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide (CID 3924206) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide?

The InChIKey is WAIPLWFHKNKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-24-7-12-28(13-8-24)41(36,37)34(20-19-32-16-5-6-17-32)23-31(35)33(22-27-11-9-25(2)40-27)18-15-26-10-14-29(38-3)30(21-26)39-4/h7-14,21H,5-6,15-20,22-23H2,1-4H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide has a molecular weight of 583.75 g/mol, XLogP of 4.27, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide is sourced from PubChem (CID 3924206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).