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

C23H29F3N2O6S — CID 146054997

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

2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054997) has the molecular formula C23H29F3N2O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054997
• Molecular Formula: C23H29F3N2O6S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(C)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N2O4S.C2HF3O2/c1-6-7-10-23(5)19-9-8-17(13-18(19)21(24)25)22-28(26,27)20-12-15(3)14(2)11-16(20)4;3-2(4,5)1(6)7/h8-9,11-13,22H,6-7,10H2,1-5H3,(H,24,25);(H,6,7)
• InChIKey: TVHLEFDLXDXZQQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.98
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-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054997) is 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(C)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is TVHLEFDLXDXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.C2HF3O2/c1-6-7-10-23(5)19-9-8-17(13-18(19)21(24)25)22-28(26,27)20-12-15(3)14(2)11-16(20)4;3-2(4,5)1(6)7/h8-9,11-13,22H,6-7,10H2,1-5H3,(H,24,25);(H,6,7).

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

2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 518.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).