2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid

C17H16F2N2O6S — CID 130296884

IUPAC2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESCOCCNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C17H16F2N2O6S/c1-27-7-6-20-16(22)10-2-4-11(5-3-10)28(25,26)21-15-9-13(18)12(17(23)24)8-14(15)19/h2-5,8-9,21H,6-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyROANCNVXDRQRHU-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.84
Rot. Bonds8

About 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid

2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 130296884) has the molecular formula C17H16F2N2O6S and a molecular weight of 414.39 g/mol. Its IUPAC name is 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
PubChem CID130296884
Molecular FormulaC17H16F2N2O6S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESCOCCNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C17H16F2N2O6S/c1-27-7-6-20-16(22)10-2-4-11(5-3-10)28(25,26)21-15-9-13(18)12(17(23)24)8-14(15)19/h2-5,8-9,21H,6-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyROANCNVXDRQRHU-UHFFFAOYSA-N
XLogP1.84
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid
CID 130296835
4-[(2-fluorophenyl)sulfamoyl]-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407931
4-[(2,6-dimethylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109059730
4-[(2,4-difluorophenyl)sulfamoyl]-N-propylbenzamide
CID 109057942
2,5-difluoro-4-[[4-(morpholine-4-carbonyl)phenyl]sulfonylamino]benzoic acid
CID 130296898
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
CID 130296873
N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26500843
3-fluoro-N-[2-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]ethyl]-4-methylbenzamide
CID 24666950
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
CID 142768643
4-[[5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 46389220
N-[2-(4-chlorophenoxy)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 34190671
N-[2-(2-fluorophenyl)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 35613709

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid (CID 130296884) is 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid is COCCNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1.
What is the InChIKey of 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is ROANCNVXDRQRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O6S/c1-27-7-6-20-16(22)10-2-4-11(5-3-10)28(25,26)21-15-9-13(18)12(17(23)24)8-14(15)19/h2-5,8-9,21H,6-7H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 414.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 130296884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).