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

C19H20ClF3N2O6S2 — CID 146055044

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

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055044) has the molecular formula C19H20ClF3N2O6S2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055044
• Molecular Formula: C19H20ClF3N2O6S2
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.04
• IUPAC Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19ClN2O4S2.C2HF3O2/c1-11-6-8-20(9-7-11)14-3-2-12(10-13(14)17(21)22)19-26(23,24)16-5-4-15(18)25-16;3-2(4,5)1(6)7/h2-5,10-11,19H,6-9H2,1H3,(H,21,22);(H,6,7)
• InChIKey: LYDOOCUZSLETMR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055044) is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CC1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is LYDOOCUZSLETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S2.C2HF3O2/c1-11-6-8-20(9-7-11)14-3-2-12(10-13(14)17(21)22)19-26(23,24)16-5-4-15(18)25-16;3-2(4,5)1(6)7/h2-5,10-11,19H,6-9H2,1H3,(H,21,22);(H,6,7).

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

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 528.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).