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

C18H21BrF3N3O6S2 — CID 146054588

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

5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054588) has the molecular formula C18H21BrF3N3O6S2 and a molecular weight of 576.41 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054588
• Molecular Formula: C18H21BrF3N3O6S2
• Molecular Weight: 576.41 g/mol
• Exact Mass: 575.00
• IUPAC Name: 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20BrN3O4S2.C2HF3O2/c1-3-5-8-20(4-2)15-12(16(21)22)9-11(10-18-15)19-26(23,24)14-7-6-13(17)25-14;3-2(4,5)1(6)7/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,21,22);(H,6,7)
• InChIKey: ONXUFKWUXDYBHG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054588) is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is ONXUFKWUXDYBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4S2.C2HF3O2/c1-3-5-8-20(4-2)15-12(16(21)22)9-11(10-18-15)19-26(23,24)14-7-6-13(17)25-14;3-2(4,5)1(6)7/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,21,22);(H,6,7).

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

5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 576.41 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-[butyl(ethyl)amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).