2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid

C22H23F3N2O7S — CID 11620535

IUPAC2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1-c1cc2cc(S(=O)(=O)O)cc(N3CCNCC3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O5S.C2HF3O2/c1-13-3-4-18(26-2)16(9-13)19-11-14-10-15(28(23,24)25)12-17(20(14)27-19)22-7-5-21-6-8-22;3-2(4,5)1(6)7/h3-4,9-12,21H,5-8H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyRTWBOXRCPHGLNA-UHFFFAOYSA-N
MW516.49 g/mol
LogP3.71
Rot. Bonds4

About 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid

2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 11620535) has the molecular formula C22H23F3N2O7S and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID11620535
Molecular FormulaC22H23F3N2O7S
Molecular Weight516.49 g/mol
Exact Mass516.12
IUPAC Name2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1-c1cc2cc(S(=O)(=O)O)cc(N3CCNCC3)c2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O5S.C2HF3O2/c1-13-3-4-18(26-2)16(9-13)19-11-14-10-15(28(23,24)25)12-17(20(14)27-19)22-7-5-21-6-8-22;3-2(4,5)1(6)7/h3-4,9-12,21H,5-8H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyRTWBOXRCPHGLNA-UHFFFAOYSA-N
XLogP3.71
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid (CID 11620535) is 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid is COc1ccc(C)cc1-c1cc2cc(S(=O)(=O)O)cc(N3CCNCC3)c2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RTWBOXRCPHGLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S.C2HF3O2/c1-13-3-4-18(26-2)16(9-13)19-11-14-10-15(28(23,24)25)12-17(20(14)27-19)22-7-5-21-6-8-22;3-2(4,5)1(6)7/h3-4,9-12,21H,5-8H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid?
2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 516.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-7-piperazin-1-yl-1-benzofuran-5-sulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11620535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).