N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C24H28F3N3O5S — CID 5041422

About N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5041422) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 5041422
• Molecular Formula: C24H28F3N3O5S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28F3N3O5S/c1-28-11-4-8-20(28)16-29(17-21-9-5-14-35-21)23(31)18-30(12-6-13-34-2)36(32,33)22-10-3-7-19(15-22)24(25,26)27/h3-5,7-11,14-15H,6,12-13,16-18H2,1-2H3
• InChIKey: HYTOZSSEQZHULO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 84.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5041422) is N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is HYTOZSSEQZHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c1-28-11-4-8-20(28)16-29(17-21-9-5-14-35-21)23(31)18-30(12-6-13-34-2)36(32,33)22-10-3-7-19(15-22)24(25,26)27/h3-5,7-11,14-15H,6,12-13,16-18H2,1-2H3.

What are the key properties of N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 527.57 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5041422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).