N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide

C29H37N3O4S — CID 4675633

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

N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide (PubChem CID 4675633) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide
• PubChem CID: 4675633
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N(CCc2ccccc2)Cc2ccc(C)o2)cc1
• InChI: InChI=1S/C29H37N3O4S/c1-24-10-14-28(15-11-24)37(34,35)32(21-20-30-17-6-7-18-30)23-29(33)31(22-27-13-12-25(2)36-27)19-16-26-8-4-3-5-9-26/h3-5,8-15H,6-7,16-23H2,1-2H3
• InChIKey: GBLSBZRUXKLCGW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 74.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide (CID 4675633) is N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide is Cc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N(CCc2ccccc2)Cc2ccc(C)o2)cc1.

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

The InChIKey is GBLSBZRUXKLCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-24-10-14-28(15-11-24)37(34,35)32(21-20-30-17-6-7-18-30)23-29(33)31(22-27-13-12-25(2)36-27)19-16-26-8-4-3-5-9-26/h3-5,8-15H,6-7,16-23H2,1-2H3.

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

N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide has a molecular weight of 523.70 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4675633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).