4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

C19H14ClF3N2O7S2 — CID 56595952

IUPAC4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13ClN2O5S2.C2HF3O2/c18-16-13(9-1-3-10(19)4-2-9)8-15(26-16)27(24,25)20-11-5-6-12(17(22)23)14(21)7-11;3-2(4,5)1(6)7/h1-8,20-21H,19H2,(H,22,23);(H,6,7)
InChIKeyKNQMIHLZBVOJCW-UHFFFAOYSA-N
MW538.91 g/mol
LogP4.49
Rot. Bonds5

About 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 56595952) has the molecular formula C19H14ClF3N2O7S2 and a molecular weight of 538.91 g/mol. Its IUPAC name is 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID56595952
Molecular FormulaC19H14ClF3N2O7S2
Molecular Weight538.91 g/mol
Exact Mass537.99
IUPAC Name4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13ClN2O5S2.C2HF3O2/c18-16-13(9-1-3-10(19)4-2-9)8-15(26-16)27(24,25)20-11-5-6-12(17(22)23)14(21)7-11;3-2(4,5)1(6)7/h1-8,20-21H,19H2,(H,22,23);(H,6,7)
InChIKeyKNQMIHLZBVOJCW-UHFFFAOYSA-N
XLogP4.49
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (CID 56595952) is 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is Nc1ccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)sc2Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KNQMIHLZBVOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S2.C2HF3O2/c18-16-13(9-1-3-10(19)4-2-9)8-15(26-16)27(24,25)20-11-5-6-12(17(22)23)14(21)7-11;3-2(4,5)1(6)7/h1-8,20-21H,19H2,(H,22,23);(H,6,7).
What are the key properties of 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.91 g/mol, XLogP of 4.49, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56595952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).