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

C28H26N2O5S — CID 174402415

IUPAC2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
SMILESC=CC(c1cccnc1)S(=O)(=O)N(Cc1cccc(CC(=O)O)c1)Cc1ccc(-c2ccccc2)o1
InChIInChI=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)
InChIKeyPRKBQTKUGWUVMG-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.23
Rot. Bonds11

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 Name2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
PubChem CID174402415
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
SMILESC=CC(c1cccnc1)S(=O)(=O)N(Cc1cccc(CC(=O)O)c1)Cc1ccc(-c2ccccc2)o1
InChIInChI=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)
InChIKeyPRKBQTKUGWUVMG-UHFFFAOYSA-N
XLogP5.23
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).