3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C25H31F3N4O7S — CID 146054200

About 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054200) has the molecular formula C25H31F3N4O7S and a molecular weight of 588.61 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054200
• Molecular Formula: C25H31F3N4O7S
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.19
• IUPAC Name: 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N4O5S.C2HF3O2/c1-16(2)24-22(28)15-26-10-12-27(13-11-26)21-9-6-18(23(29)30)14-20(21)25-33(31,32)19-7-4-17(3)5-8-19;3-2(4,5)1(6)7/h4-9,14,16,25H,10-13,15H2,1-3H3,(H,24,28)(H,29,30);(H,6,7)
• InChIKey: LUMABWXZIRCJME-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054200) is 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LUMABWXZIRCJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S.C2HF3O2/c1-16(2)24-22(28)15-26-10-12-27(13-11-26)21-9-6-18(23(29)30)14-20(21)25-33(31,32)19-7-4-17(3)5-8-19;3-2(4,5)1(6)7/h4-9,14,16,25H,10-13,15H2,1-3H3,(H,24,28)(H,29,30);(H,6,7).

What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 588.61 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).