3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C20H20F4N2O7S3 — CID 166422658

IUPAC3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S3.C2HF3O2/c19-14-3-5-15(6-4-14)21-29(25,26)16-7-1-13(2-8-16)18(24)20-10-12-28-27-11-9-17(22)23;3-2(4,5)1(6)7/h1-8,21H,9-12H2,(H,20,24)(H,22,23);(H,6,7)
InChIKeyDGHIULWCAAAPND-UHFFFAOYSA-N
MW572.58 g/mol
LogP3.85
Rot. Bonds11

About 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422658) has the molecular formula C20H20F4N2O7S3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422658
Molecular FormulaC20H20F4N2O7S3
Molecular Weight572.58 g/mol
Exact Mass572.04
IUPAC Name3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S3.C2HF3O2/c19-14-3-5-15(6-4-14)21-29(25,26)16-7-1-13(2-8-16)18(24)20-10-12-28-27-11-9-17(22)23;3-2(4,5)1(6)7/h1-8,21H,9-12H2,(H,20,24)(H,22,23);(H,6,7)
InChIKeyDGHIULWCAAAPND-UHFFFAOYSA-N
XLogP3.85
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)sulfamoyl]-N-(2-phenylsulfanylethyl)benzamide
CID 26444549
4-[(4-fluorophenyl)sulfonylamino]-N-(2-phenoxyethyl)benzamide
CID 27758316
N-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 9164370
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
N-(3-ethoxypropyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 17477773
N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 109060264
N-(3-butoxypropyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 27683058
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215
4-[(4-fluorophenyl)sulfonylamino]-N-(2-thiophen-2-ylethyl)benzamide
CID 27770451
4-[4-[(4-fluorophenyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1010683
4-[(4-fluorophenyl)sulfonylamino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9164346

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422658) is 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DGHIULWCAAAPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S3.C2HF3O2/c19-14-3-5-15(6-4-14)21-29(25,26)16-7-1-13(2-8-16)18(24)20-10-12-28-27-11-9-17(22)23;3-2(4,5)1(6)7/h1-8,21H,9-12H2,(H,20,24)(H,22,23);(H,6,7).
What are the key properties of 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.58 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).