ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate

C11H13F3N2O4S — CID 61457117

IUPACethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2O4S/c1-2-20-10(17)6-21(18,19)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-5,16H,2,6,15H2,1H3
InChIKeyGBMLRTXIMHYFTF-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 61457117) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID61457117
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2O4S/c1-2-20-10(17)6-21(18,19)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-5,16H,2,6,15H2,1H3
InChIKeyGBMLRTXIMHYFTF-UHFFFAOYSA-N
XLogP1.59
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
CID 61498205
ethyl 2-[(5-amino-2,4-difluorophenyl)sulfamoyl]acetate
CID 61456632
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
ethyl 2-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176313
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
CID 61456595
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 61457117) is ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is GBMLRTXIMHYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-2-20-10(17)6-21(18,19)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-5,16H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 326.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 61457117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).