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

C22H27N3O6S — CID 93055555

IUPAC5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)16-6-5-9-25(13-16)20-18(21(26)27)11-17(12-23-20)24-32(29,30)19-8-7-14(2)10-15(19)3/h7-8,10-12,16,24H,4-6,9,13H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyAXLDWNMMBMYCPV-INIZCTEOSA-N
MW461.54 g/mol
LogP2.98
Rot. Bonds7

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

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 93055555) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID93055555
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1
InChIInChI=1S/C22H27N3O6S/c1-4-31-22(28)16-6-5-9-25(13-16)20-18(21(26)27)11-17(12-23-20)24-32(29,30)19-8-7-14(2)10-15(19)3/h7-8,10-12,16,24H,4-6,9,13H2,1-3H3,(H,26,27)/t16-/m0/s1
InChIKeyAXLDWNMMBMYCPV-INIZCTEOSA-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-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
5-[(2,4-dimethylphenyl)sulfonylamino]-6-(3-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056762
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
2-(azocan-1-yl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054705
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024663
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746313
2-pyrrolidin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004779
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024935

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid (CID 93055555) is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid is CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)O)C1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AXLDWNMMBMYCPV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-31-22(28)16-6-5-9-25(13-16)20-18(21(26)27)11-17(12-23-20)24-32(29,30)19-8-7-14(2)10-15(19)3/h7-8,10-12,16,24H,4-6,9,13H2,1-3H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-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-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 93055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).