2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C21H22F4N2O6S — CID 146055154

About 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055154) has the molecular formula C21H22F4N2O6S and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055154
• Molecular Formula: C21H22F4N2O6S
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCCCC1
• InChI: InChI=1S/C19H21FN2O4S.C2HF3O2/c20-14-5-8-16(9-6-14)27(25,26)21-15-7-10-18(17(13-15)19(23)24)22-11-3-1-2-4-12-22;3-2(4,5)1(6)7/h5-10,13,21H,1-4,11-12H2,(H,23,24);(H,6,7)
• InChIKey: ZQEUCJOSDSUNNX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	4.34
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-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055154) is 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCCCC1.

What is the InChIKey of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZQEUCJOSDSUNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S.C2HF3O2/c20-14-5-8-16(9-6-14)27(25,26)21-15-7-10-18(17(13-15)19(23)24)22-11-3-1-2-4-12-22;3-2(4,5)1(6)7/h5-10,13,21H,1-4,11-12H2,(H,23,24);(H,6,7).

What are the key properties of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 506.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).