N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C26H30N4O5S — CID 5223872

About N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5223872) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 5223872
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C26H30N4O5S/c1-28-14-5-10-22(28)18-29(19-23-11-6-17-35-23)25(31)20-30(15-7-16-34-2)36(32,33)24-12-3-8-21-9-4-13-27-26(21)24/h3-6,8-14,17H,7,15-16,18-20H2,1-2H3
• InChIKey: HHMHFPSCYXJHHO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 97.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.42
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-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5223872) is N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is HHMHFPSCYXJHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-28-14-5-10-22(28)18-29(19-23-11-6-17-35-23)25(31)20-30(15-7-16-34-2)36(32,33)24-12-3-8-21-9-4-13-27-26(21)24/h3-6,8-14,17H,7,15-16,18-20H2,1-2H3.

What are the key properties of N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-(furan-2-ylmethyl)-2-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 510.62 g/mol, XLogP of 3.42, 12 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-[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5223872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).