N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C24H31N3O6S — CID 42768147

About N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42768147) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 42768147
• Molecular Formula: C24H31N3O6S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C24H31N3O6S/c1-25-13-4-7-20(25)17-26(18-22-8-5-16-33-22)24(28)19-27(14-6-15-31-2)34(29,30)23-11-9-21(32-3)10-12-23/h4-5,7-13,16H,6,14-15,17-19H2,1-3H3
• InChIKey: BPYXZCAXMSCSNU-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 94.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42768147) is N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is BPYXZCAXMSCSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-25-13-4-7-20(25)17-26(18-22-8-5-16-33-22)24(28)19-27(14-6-15-31-2)34(29,30)23-11-9-21(32-3)10-12-23/h4-5,7-13,16H,6,14-15,17-19H2,1-3H3.

What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 489.59 g/mol, XLogP of 2.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42768147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).