2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

C21H21N3O4S — CID 11795895

IUPAC2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCCOc1cc(OC)ccc1CS(=O)c1ncccc1C(=O)Nc1ccncc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-19-13-17(27-2)7-6-15(19)14-29(26)21-18(5-4-10-23-21)20(25)24-16-8-11-22-12-9-16/h4-13H,3,14H2,1-2H3,(H,22,24,25)
InChIKeyJAEJKUDLYRDYDR-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.44
Rot. Bonds8

About 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 11795895) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID11795895
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCCOc1cc(OC)ccc1CS(=O)c1ncccc1C(=O)Nc1ccncc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-19-13-17(27-2)7-6-15(19)14-29(26)21-18(5-4-10-23-21)20(25)24-16-8-11-22-12-9-16/h4-13H,3,14H2,1-2H3,(H,22,24,25)
InChIKeyJAEJKUDLYRDYDR-UHFFFAOYSA-N
XLogP3.44
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 11795895) is 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is CCOc1cc(OC)ccc1CS(=O)c1ncccc1C(=O)Nc1ccncc1.
What is the InChIKey of 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is JAEJKUDLYRDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-19-13-17(27-2)7-6-15(19)14-29(26)21-18(5-4-10-23-21)20(25)24-16-8-11-22-12-9-16/h4-13H,3,14H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-4-methoxyphenyl)methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 11795895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).