ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C11H13F3N2O4S — CID 61456594

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

About ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 61456594) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID61456594
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4S/c1-2-20-10(17)6-21(18,19)16-7-3-4-9(15)8(5-7)11(12,13)14/h3-5,16H,2,6,15H2,1H3
InChIKeyAZNCAZBCQVDPFD-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

ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61457117
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
ethyl 2-[[4-amino-3-(4,4-dimethyl-1,4-azasilinan-1-yl)phenyl]sulfamoyl]acetate
CID 171825047
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
CID 63900518
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 61456594) is ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is AZNCAZBCQVDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-2-20-10(17)6-21(18,19)16-7-3-4-9(15)8(5-7)11(12,13)14/h3-5,16H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[4-amino-3-(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-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 61456594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).