2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C21H27F3N4O7S — CID 146054565

About 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054565) has the molecular formula C21H27F3N4O7S and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054565
• Molecular Formula: C21H27F3N4O7S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.16
• IUPAC Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)c1ncc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O5S.C2HF3O2/c1-5-23(11-10-22(2)3)18-17(19(24)25)12-14(13-20-18)21-29(26,27)16-8-6-15(28-4)7-9-16;3-2(4,5)1(6)7/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,24,25);(H,6,7)
• InChIKey: XGKMMPLTJZERPS-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054565) is 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)c1ncc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XGKMMPLTJZERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S.C2HF3O2/c1-5-23(11-10-22(2)3)18-17(19(24)25)12-14(13-20-18)21-29(26,27)16-8-6-15(28-4)7-9-16;3-2(4,5)1(6)7/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,24,25);(H,6,7).

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

2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 536.53 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).