2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid

C29H28N2O5S — CID 121468215

IUPAC2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5S/c1-2-36-27-11-6-8-24(18-27)23-16-14-22(15-17-23)20-31(37(34,35)28-12-4-3-5-13-28)21-26-10-7-9-25(30-26)19-29(32)33/h3-18H,2,19-21H2,1H3,(H,32,33)
InChIKeyBZGALZKXWCXQOL-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.17
Rot. Bonds11

About 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid

2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid (PubChem CID 121468215) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid
PubChem CID121468215
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H28N2O5S/c1-2-36-27-11-6-8-24(18-27)23-16-14-22(15-17-23)20-31(37(34,35)28-12-4-3-5-13-28)21-26-10-7-9-25(30-26)19-29(32)33/h3-18H,2,19-21H2,1H3,(H,32,33)
InChIKeyBZGALZKXWCXQOL-UHFFFAOYSA-N
XLogP5.17
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic 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 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid (CID 121468215) is 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(CC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid?
The InChIKey is BZGALZKXWCXQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-2-36-27-11-6-8-24(18-27)23-16-14-22(15-17-23)20-31(37(34,35)28-12-4-3-5-13-28)21-26-10-7-9-25(30-26)19-29(32)33/h3-18H,2,19-21H2,1H3,(H,32,33).
What are the key properties of 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid?
2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 121468215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).