2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid

C28H26N2O5S — CID 174402415

About 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid

2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid (PubChem CID 174402415) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
• PubChem CID: 174402415
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
• SMILES: C=CC(c1cccnc1)S(=O)(=O)N(Cc1cccc(CC(=O)O)c1)Cc1ccc(-c2ccccc2)o1
• InChI: InChI=1S/C28H26N2O5S/c1-2-27(24-12-7-15-29-18-24)36(33,34)30(19-22-9-6-8-21(16-22)17-28(31)32)20-25-13-14-26(35-25)23-10-4-3-5-11-23/h2-16,18,27H,1,17,19-20H2,(H,31,32)
• InChIKey: PRKBQTKUGWUVMG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid (CID 174402415) is 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid is C=CC(c1cccnc1)S(=O)(=O)N(Cc1cccc(CC(=O)O)c1)Cc1ccc(-c2ccccc2)o1.

What is the InChIKey of 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

The InChIKey is PRKBQTKUGWUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-27(24-12-7-15-29-18-24)36(33,34)30(19-22-9-6-8-21(16-22)17-28(31)32)20-25-13-14-26(35-25)23-10-4-3-5-11-23/h2-16,18,27H,1,17,19-20H2,(H,31,32).

What are the key properties of 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid?

2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 174402415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).