3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C25H31F3N4O8S — CID 146054236

About 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054236) has the molecular formula C25H31F3N4O8S and a molecular weight of 604.60 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054236
• Molecular Formula: C25H31F3N4O8S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.18
• IUPAC Name: 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N4O6S.C2HF3O2/c1-33-15-5-10-24-22(28)17-26-11-13-27(14-12-26)21-9-8-18(23(29)30)16-20(21)25-34(31,32)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-9,16,25H,5,10-15,17H2,1H3,(H,24,28)(H,29,30);(H,6,7)
• InChIKey: JSDDOJRDIJDKRS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054236) is 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is COCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JSDDOJRDIJDKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S.C2HF3O2/c1-33-15-5-10-24-22(28)17-26-11-13-27(14-12-26)21-9-8-18(23(29)30)16-20(21)25-34(31,32)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-9,16,25H,5,10-15,17H2,1H3,(H,24,28)(H,29,30);(H,6,7).

What are the key properties of 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.60 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).