6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid

C26H26N2O5S — CID 155520370

IUPAC6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3cc(C(=O)O)oc3c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C26H26N2O5S/c1-26(2,3)21-10-7-18(8-11-21)16-28(34(31,32)22-5-4-12-27-15-22)17-19-6-9-20-14-24(25(29)30)33-23(20)13-19/h4-15H,16-17H2,1-3H3,(H,29,30)
InChIKeySGNPHVOOGCBUKG-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.21
Rot. Bonds7

About 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid

6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 155520370) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID155520370
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3cc(C(=O)O)oc3c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C26H26N2O5S/c1-26(2,3)21-10-7-18(8-11-21)16-28(34(31,32)22-5-4-12-27-15-22)17-19-6-9-20-14-24(25(29)30)33-23(20)13-19/h4-15H,16-17H2,1-3H3,(H,29,30)
InChIKeySGNPHVOOGCBUKG-UHFFFAOYSA-N
XLogP5.21
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid (CID 155520370) is 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid is CC(C)(C)c1ccc(CN(Cc2ccc3cc(C(=O)O)oc3c2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SGNPHVOOGCBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-26(2,3)21-10-7-18(8-11-21)16-28(34(31,32)22-5-4-12-27-15-22)17-19-6-9-20-14-24(25(29)30)33-23(20)13-19/h4-15H,16-17H2,1-3H3,(H,29,30).
What are the key properties of 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid?
6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 155520370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).