2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid

C22H21NO5S — CID 118910730

IUPAC2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid
SMILESCOc1c(CNc2ccc(S(=O)(=O)CC(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C22H21NO5S/c1-28-22-17(8-5-9-20(22)16-6-3-2-4-7-16)14-23-18-10-12-19(13-11-18)29(26,27)15-21(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyUNMGRPFOQJURBI-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.83
Rot. Bonds8

About 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid

2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid (PubChem CID 118910730) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid
PubChem CID118910730
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid
SMILESCOc1c(CNc2ccc(S(=O)(=O)CC(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C22H21NO5S/c1-28-22-17(8-5-9-20(22)16-6-3-2-4-7-16)14-23-18-10-12-19(13-11-18)29(26,27)15-21(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
InChIKeyUNMGRPFOQJURBI-UHFFFAOYSA-N
XLogP3.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic 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-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid (CID 118910730) is 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid is COc1c(CNc2ccc(S(=O)(=O)CC(=O)O)cc2)cccc1-c1ccccc1.
What is the InChIKey of 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid?
The InChIKey is UNMGRPFOQJURBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-28-22-17(8-5-9-20(22)16-6-3-2-4-7-16)14-23-18-10-12-19(13-11-18)29(26,27)15-21(24)25/h2-13,23H,14-15H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid?
2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid has a molecular weight of 411.48 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-3-phenylphenyl)methylamino]phenyl]sulfonylacetic acid is sourced from PubChem (CID 118910730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).