5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C27H33F3N4O6S — CID 146055449

About 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055449) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055449
• Molecular Formula: C27H33F3N4O6S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.21
• IUPAC Name: 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)O)c2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N4O4S.C2HF3O2/c1-16-9-11-21(14-17(16)2)34(32,33)27-20-10-12-24(23(15-20)25(30)31)28(5)13-7-8-22-18(3)26-29(6)19(22)4;3-2(4,5)1(6)7/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,30,31);(H,6,7)
• InChIKey: XGFVLMOWYDSDDR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055449) is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)O)c2)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XGFVLMOWYDSDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.C2HF3O2/c1-16-9-11-21(14-17(16)2)34(32,33)27-20-10-12-24(23(15-20)25(30)31)28(5)13-7-8-22-18(3)26-29(6)19(22)4;3-2(4,5)1(6)7/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,30,31);(H,6,7).

What are the key properties of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).