5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C25H29F3N4O7S — CID 146055784

About 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055784) has the molecular formula C25H29F3N4O7S and a molecular weight of 586.59 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055784
• Molecular Formula: C25H29F3N4O7S
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.17
• IUPAC Name: 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O5S.C2HF3O2/c1-5-12-27-18(13-16(2)24-27)15-26(3)22-11-6-17(14-21(22)23(28)29)25-33(30,31)20-9-7-19(32-4)8-10-20;3-2(4,5)1(6)7/h6-11,13-14,25H,5,12,15H2,1-4H3,(H,28,29);(H,6,7)
• InChIKey: ROVJLGNZMXTVNR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055784) is 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is ROVJLGNZMXTVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S.C2HF3O2/c1-5-12-27-18(13-16(2)24-27)15-26(3)22-11-6-17(14-21(22)23(28)29)25-33(30,31)20-9-7-19(32-4)8-10-20;3-2(4,5)1(6)7/h6-11,13-14,25H,5,12,15H2,1-4H3,(H,28,29);(H,6,7).

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

5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 586.59 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).