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

C22H27N3O6S — CID 53024663

IUPAC5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)O)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)16-5-7-25(8-6-16)20-19(21(26)27)12-17(13-23-20)24-32(29,30)18-10-14(2)9-15(3)11-18/h9-13,16,24H,4-8H2,1-3H3,(H,26,27)
InChIKeyOHOVIZAKZDZHCJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.98
Rot. Bonds7

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

5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 53024663) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
PubChem CID53024663
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)O)CC1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)16-5-7-25(8-6-16)20-19(21(26)27)12-17(13-23-20)24-32(29,30)18-10-14(2)9-15(3)11-18/h9-13,16,24H,4-8H2,1-3H3,(H,26,27)
InChIKeyOHOVIZAKZDZHCJ-UHFFFAOYSA-N
XLogP2.98
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024812
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
2-(azocan-1-yl)-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054691
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292022
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024764
2-pyrrolidin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004779
5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054828
2-(azocan-1-yl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054705
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
2-(4-methylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024598

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid (CID 53024663) is 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid is CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is OHOVIZAKZDZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-31-22(28)16-5-7-25(8-6-16)20-19(21(26)27)12-17(13-23-20)24-32(29,30)18-10-14(2)9-15(3)11-18/h9-13,16,24H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid?
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 53024663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).