2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C23H19Cl2F3N2O6S — CID 146055100

About 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055100) has the molecular formula C23H19Cl2F3N2O6S and a molecular weight of 579.38 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055100
• Molecular Formula: C23H19Cl2F3N2O6S
• Molecular Weight: 579.38 g/mol
• Exact Mass: 578.03
• IUPAC Name: 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H18Cl2N2O4S.C2HF3O2/c1-25(13-14-5-3-2-4-6-14)20-10-7-15(11-17(20)21(26)27)24-30(28,29)16-8-9-18(22)19(23)12-16;3-2(4,5)1(6)7/h2-12,24H,13H2,1H3,(H,26,27);(H,6,7)
• InChIKey: HHVSNYFQVKMDLT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.38
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055100) is 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is HHVSNYFQVKMDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S.C2HF3O2/c1-25(13-14-5-3-2-4-6-14)20-10-7-15(11-17(20)21(26)27)24-30(28,29)16-8-9-18(22)19(23)12-16;3-2(4,5)1(6)7/h2-12,24H,13H2,1H3,(H,26,27);(H,6,7).

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

2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.38 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).