2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C24H24F3N3O6S — CID 146054311

About 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054311) has the molecular formula C24H24F3N3O6S and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054311
• Molecular Formula: C24H24F3N3O6S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.13
• IUPAC Name: 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N3O4S.C2HF3O2/c1-3-25(15-17-9-5-4-6-10-17)21-20(22(26)27)13-18(14-23-21)24-30(28,29)19-11-7-8-16(2)12-19;3-2(4,5)1(6)7/h4-14,24H,3,15H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: IVIDNQJYYGFQIL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054311) is 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IVIDNQJYYGFQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S.C2HF3O2/c1-3-25(15-17-9-5-4-6-10-17)21-20(22(26)27)13-18(14-23-21)24-30(28,29)19-11-7-8-16(2)12-19;3-2(4,5)1(6)7/h4-14,24H,3,15H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 539.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).