5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C20H22F3N3O6S — CID 146071260

IUPAC5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ncc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4S.C2HF3O2/c1-13-7-9-21(10-8-13)17-16(11-14(12-19-17)18(22)23)20-26(24,25)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,20H,7-10H2,1H3,(H,22,23);(H,6,7)
InChIKeyWLXAGWLVXHRUAF-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.45
Rot. Bonds5

About 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146071260) has the molecular formula C20H22F3N3O6S and a molecular weight of 489.47 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146071260
Molecular FormulaC20H22F3N3O6S
Molecular Weight489.47 g/mol
Exact Mass489.12
IUPAC Name5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ncc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4S.C2HF3O2/c1-13-7-9-21(10-8-13)17-16(11-14(12-19-17)18(22)23)20-26(24,25)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,20H,7-10H2,1H3,(H,22,23);(H,6,7)
InChIKeyWLXAGWLVXHRUAF-UHFFFAOYSA-N
XLogP3.45
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146071260) is 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCN(c2ncc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WLXAGWLVXHRUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.C2HF3O2/c1-13-7-9-21(10-8-13)17-16(11-14(12-19-17)18(22)23)20-26(24,25)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,20H,7-10H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 489.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).