N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

C27H31FN2O5S — CID 5099361

About N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 5099361) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
• PubChem CID: 5099361
• Molecular Formula: C27H31FN2O5S
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)o2)CC2CCCO2)cc1
• InChI: InChI=1S/C27H31FN2O5S/c1-20-5-13-26(14-6-20)36(32,33)30(18-24-4-3-15-34-24)19-27(31)29(17-25-12-7-21(2)35-25)16-22-8-10-23(28)11-9-22/h5-14,24H,3-4,15-19H2,1-2H3
• InChIKey: FPYQLMQAFIXQKO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (CID 5099361) is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)o2)CC2CCCO2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?

The InChIKey is FPYQLMQAFIXQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-20-5-13-26(14-6-20)36(32,33)30(18-24-4-3-15-34-24)19-27(31)29(17-25-12-7-21(2)35-25)16-22-8-10-23(28)11-9-22/h5-14,24H,3-4,15-19H2,1-2H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 514.62 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 5099361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).