2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C27H29F3N2O6S — CID 146055281

About 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055281) has the molecular formula C27H29F3N2O6S and a molecular weight of 566.60 g/mol. Its IUPAC name is 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055281
• Molecular Formula: C27H29F3N2O6S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N2O4S.C2HF3O2/c1-3-4-16-27(18-20-8-6-5-7-9-20)24-15-12-21(17-23(24)25(28)29)26-32(30,31)22-13-10-19(2)11-14-22;3-2(4,5)1(6)7/h5-15,17,26H,3-4,16,18H2,1-2H3,(H,28,29);(H,6,7)
• InChIKey: HADMTNMXKSIDKP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	5.93
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(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055281) is 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is HADMTNMXKSIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S.C2HF3O2/c1-3-4-16-27(18-20-8-6-5-7-9-20)24-15-12-21(17-23(24)25(28)29)26-32(30,31)22-13-10-19(2)11-14-22;3-2(4,5)1(6)7/h5-15,17,26H,3-4,16,18H2,1-2H3,(H,28,29);(H,6,7).

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

2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.60 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).