5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H28F3N3O6S — CID 146054498

About 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054498) has the molecular formula C22H28F3N3O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054498
• Molecular Formula: C22H28F3N3O6S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.17
• IUPAC Name: 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC)c1ncc(NS(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O4S.C2HF3O2/c1-5-7-23(8-6-2)19-18(20(24)25)12-16(13-21-19)22-28(26,27)17-10-14(3)9-15(4)11-17;3-2(4,5)1(6)7/h9-13,22H,5-8H2,1-4H3,(H,24,25);(H,6,7)
• InChIKey: BRNVBZBFTYUTLD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054498) is 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ncc(NS(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BRNVBZBFTYUTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S.C2HF3O2/c1-5-7-23(8-6-2)19-18(20(24)25)12-16(13-21-19)22-28(26,27)17-10-14(3)9-15(4)11-17;3-2(4,5)1(6)7/h9-13,22H,5-8H2,1-4H3,(H,24,25);(H,6,7).

What are the key properties of 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 519.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).