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

C20H17BrF3N3O6S2 — CID 146054439

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

2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054439) has the molecular formula C20H17BrF3N3O6S2 and a molecular weight of 596.40 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054439
• Molecular Formula: C20H17BrF3N3O6S2
• Molecular Weight: 596.40 g/mol
• Exact Mass: 594.97
• IUPAC Name: 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H16BrN3O4S2.C2HF3O2/c1-22(11-12-5-3-2-4-6-12)17-14(18(23)24)9-13(10-20-17)21-28(25,26)16-8-7-15(19)27-16;3-2(4,5)1(6)7/h2-10,21H,11H2,1H3,(H,23,24);(H,6,7)
• InChIKey: OXLDLUHGIHDSQA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.40
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054439) is 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is OXLDLUHGIHDSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S2.C2HF3O2/c1-22(11-12-5-3-2-4-6-12)17-14(18(23)24)9-13(10-20-17)21-28(25,26)16-8-7-15(19)27-16;3-2(4,5)1(6)7/h2-10,21H,11H2,1H3,(H,23,24);(H,6,7).

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

2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 596.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).