methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

C25H23NO6S — CID 162785900

IUPACmethyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H23NO6S/c1-19-11-14-22(15-12-19)33(28,29)32-17-7-6-10-21-13-16-23(24(26-21)25(27)30-2)31-18-20-8-4-3-5-9-20/h3-5,8-9,11-16H,7,17-18H2,1-2H3
InChIKeyOJLBSHWPXPXJSC-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.90
Rot. Bonds8

About methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 162785900) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
PubChem CID162785900
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Namemethyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H23NO6S/c1-19-11-14-22(15-12-19)33(28,29)32-17-7-6-10-21-13-16-23(24(26-21)25(27)30-2)31-18-20-8-4-3-5-9-20/h3-5,8-9,11-16H,7,17-18H2,1-2H3
InChIKeyOJLBSHWPXPXJSC-UHFFFAOYSA-N
XLogP3.90
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate 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 methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (CID 162785900) is methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is OJLBSHWPXPXJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-19-11-14-22(15-12-19)33(28,29)32-17-7-6-10-21-13-16-23(24(26-21)25(27)30-2)31-18-20-8-4-3-5-9-20/h3-5,8-9,11-16H,7,17-18H2,1-2H3.
What are the key properties of methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-methylphenyl)sulfonyloxybut-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 162785900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).