5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H27F3N4O6S — CID 163333124

About 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 163333124) has the molecular formula C22H27F3N4O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 163333124
• Molecular Formula: C22H27F3N4O6S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.16
• IUPAC Name: 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)Nc1cnc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O4S.C2HF3O2/c1-4-29(27,28)22-16-11-18(20(25)26)19(21-12-16)23-8-9-24(15(3)13-23)17-7-5-6-14(2)10-17;3-2(4,5)1(6)7/h5-7,10-12,15,22H,4,8-9,13H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: SVURVNIELQDPRC-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 163333124) is 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCS(=O)(=O)Nc1cnc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SVURVNIELQDPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.C2HF3O2/c1-4-29(27,28)22-16-11-18(20(25)26)19(21-12-16)23-8-9-24(15(3)13-23)17-7-5-6-14(2)10-17;3-2(4,5)1(6)7/h5-7,10-12,15,22H,4,8-9,13H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163333124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).