2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C21H25N3O6S — CID 50766391

IUPAC2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C21H25N3O6S/c1-3-30-21(27)15-8-10-24(11-9-15)19-18(20(25)26)12-16(13-22-19)23-31(28,29)17-6-4-14(2)5-7-17/h4-7,12-13,15,23H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyINLDGVOJTWUISV-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.67
Rot. Bonds7

About 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 50766391) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID50766391
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C21H25N3O6S/c1-3-30-21(27)15-8-10-24(11-9-15)19-18(20(25)26)12-16(13-22-19)23-31(28,29)17-6-4-14(2)5-7-17/h4-7,12-13,15,23H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyINLDGVOJTWUISV-UHFFFAOYSA-N
XLogP2.67
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 50766391) is 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is INLDGVOJTWUISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-3-30-21(27)15-8-10-24(11-9-15)19-18(20(25)26)12-16(13-22-19)23-31(28,29)17-6-4-14(2)5-7-17/h4-7,12-13,15,23H,3,8-11H2,1-2H3,(H,25,26).
What are the key properties of 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 50766391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).