5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C20H23BrF3N3O6S — CID 146054591

About 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054591) has the molecular formula C20H23BrF3N3O6S and a molecular weight of 570.38 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054591
• Molecular Formula: C20H23BrF3N3O6S
• Molecular Weight: 570.38 g/mol
• Exact Mass: 569.04
• IUPAC Name: 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22BrN3O4S.C2HF3O2/c1-3-5-10-22(4-2)17-16(18(23)24)11-14(12-20-17)21-27(25,26)15-8-6-13(19)7-9-15;3-2(4,5)1(6)7/h6-9,11-12,21H,3-5,10H2,1-2H3,(H,23,24);(H,6,7)
• InChIKey: RUQKJYRZOKRKRW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.38
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054591) is 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RUQKJYRZOKRKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S.C2HF3O2/c1-3-5-10-22(4-2)17-16(18(23)24)11-14(12-20-17)21-27(25,26)15-8-6-13(19)7-9-15;3-2(4,5)1(6)7/h6-9,11-12,21H,3-5,10H2,1-2H3,(H,23,24);(H,6,7).

What are the key properties of 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 570.38 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).