ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate

C11H14BrFN2O4S — CID 91571495

IUPACethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(N)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-20(17,18)15-10-6-9(14)8(13)5-7(10)12/h5-6,15H,2-4,14H2,1H3
InChIKeyJQNOBBUHBGIMDA-UHFFFAOYSA-N
MW369.21 g/mol
LogP1.87
Rot. Bonds6

About ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate

ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate (PubChem CID 91571495) has the molecular formula C11H14BrFN2O4S and a molecular weight of 369.21 g/mol. Its IUPAC name is ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
PubChem CID91571495
Molecular FormulaC11H14BrFN2O4S
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC Nameethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(N)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-20(17,18)15-10-6-9(14)8(13)5-7(10)12/h5-6,15H,2-4,14H2,1H3
InChIKeyJQNOBBUHBGIMDA-UHFFFAOYSA-N
XLogP1.87
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 51.87
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 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 2-[(5-amino-2,4-difluorophenyl)sulfamoyl]acetate
CID 61456632
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743
ethyl N-[4-bromo-5-(ethylsulfonylamino)-2-fluorophenyl]carbamate
CID 11245619
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
methyl 2-[(5-amino-2,4-difluorophenyl)sulfamoyl]acetate
CID 54952675
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate (CID 91571495) is ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1cc(N)c(F)cc1Br.
What is the InChIKey of ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
The InChIKey is JQNOBBUHBGIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O4S/c1-2-19-11(16)3-4-20(17,18)15-10-6-9(14)8(13)5-7(10)12/h5-6,15H,2-4,14H2,1H3.
What are the key properties of ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate?
ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate has a molecular weight of 369.21 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate is sourced from PubChem (CID 91571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).