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

C20H21ClF3N3O6S — CID 146057692

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

2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057692) has the molecular formula C20H21ClF3N3O6S and a molecular weight of 523.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057692
• Molecular Formula: C20H21ClF3N3O6S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20ClN3O4S.C2HF3O2/c1-21-8-10-22(11-9-21)14-4-7-17(16(12-14)18(23)24)20-27(25,26)15-5-2-13(19)3-6-15;3-2(4,5)1(6)7/h2-7,12,20H,8-11H2,1H3,(H,23,24);(H,6,7)
• InChIKey: MOPCYVWPVDIMTQ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146057692) is 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is MOPCYVWPVDIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S.C2HF3O2/c1-21-8-10-22(11-9-21)14-4-7-17(16(12-14)18(23)24)20-27(25,26)15-5-2-13(19)3-6-15;3-2(4,5)1(6)7/h2-7,12,20H,8-11H2,1H3,(H,23,24);(H,6,7).

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

2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 523.92 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).