methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate

C22H21NO5S — CID 134451171

IUPACmethyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CS(=O)(=O)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C22H21NO5S/c1-27-22(24)19-11-7-13-23-20(19)16-29(25,26)15-18-10-5-6-12-21(18)28-14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3
InChIKeyWOKVTUKVGULUMV-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.56
Rot. Bonds8

About methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate

methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate (PubChem CID 134451171) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate
PubChem CID134451171
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namemethyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CS(=O)(=O)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C22H21NO5S/c1-27-22(24)19-11-7-13-23-20(19)16-29(25,26)15-18-10-5-6-12-21(18)28-14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3
InChIKeyWOKVTUKVGULUMV-UHFFFAOYSA-N
XLogP3.56
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
2-oxo-3-(3-phenylmethoxy-2-pyridinyl)propanoic acid
CID 90838108
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 175725105
methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
CID 67983885
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
methyl 6-[(2-phenylmethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 18791405
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
2-[(3-phenylmethoxy-2-pyridinyl)methylamino]acetic acid
CID 67698372
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate (CID 134451171) is methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CS(=O)(=O)Cc1ccccc1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate?
The InChIKey is WOKVTUKVGULUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-22(24)19-11-7-13-23-20(19)16-29(25,26)15-18-10-5-6-12-21(18)28-14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3.
What are the key properties of methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate?
methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 134451171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).