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

C20H29F3N4O7S — CID 146054218

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

4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054218) has the molecular formula C20H29F3N4O7S and a molecular weight of 526.53 g/mol. Its IUPAC name is 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054218
• Molecular Formula: C20H29F3N4O7S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.17
• IUPAC Name: 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O5S.C2HF3O2/c1-3-4-7-19-17(23)13-21-8-10-22(11-9-21)16-6-5-14(18(24)25)12-15(16)20-28(2,26)27;3-2(4,5)1(6)7/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,19,23)(H,24,25);(H,6,7)
• InChIKey: RMNCEHGEEVLQQW-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid (CID 146054218) is 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is RMNCEHGEEVLQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S.C2HF3O2/c1-3-4-7-19-17(23)13-21-8-10-22(11-9-21)16-6-5-14(18(24)25)12-15(16)20-28(2,26)27;3-2(4,5)1(6)7/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,19,23)(H,24,25);(H,6,7).

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

4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 526.53 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).