2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C28H32F3N3O6S — CID 146054670

About 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054670) has the molecular formula C28H32F3N3O6S and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054670
• Molecular Formula: C28H32F3N3O6S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N3O4S.C2HF3O2/c1-4-5-15-29(18-20-9-7-6-8-10-20)25-24(26(30)31)16-22(17-27-25)28-34(32,33)23-13-11-21(12-14-23)19(2)3;3-2(4,5)1(6)7/h6-14,16-17,19,28H,4-5,15,18H2,1-3H3,(H,30,31);(H,6,7)
• InChIKey: RJKMPBNVVYQGEW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054670) is 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is RJKMPBNVVYQGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S.C2HF3O2/c1-4-5-15-29(18-20-9-7-6-8-10-20)25-24(26(30)31)16-22(17-27-25)28-34(32,33)23-13-11-21(12-14-23)19(2)3;3-2(4,5)1(6)7/h6-14,16-17,19,28H,4-5,15,18H2,1-3H3,(H,30,31);(H,6,7).

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

2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).