ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate

C17H16BrFN2O5S — CID 35536346

IUPACethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(C)=O)c2)c(Br)c1
InChIInChI=1S/C17H16BrFN2O5S/c1-3-26-17(23)11-4-7-16(13(18)8-11)27(24,25)21-12-5-6-14(19)15(9-12)20-10(2)22/h4-9,21H,3H2,1-2H3,(H,20,22)
InChIKeyAIWHSEZURNWYSK-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate

ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate (PubChem CID 35536346) has the molecular formula C17H16BrFN2O5S and a molecular weight of 459.29 g/mol. Its IUPAC name is ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
PubChem CID35536346
Molecular FormulaC17H16BrFN2O5S
Molecular Weight459.29 g/mol
Exact Mass457.99
IUPAC Nameethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(C)=O)c2)c(Br)c1
InChIInChI=1S/C17H16BrFN2O5S/c1-3-26-17(23)11-4-7-16(13(18)8-11)27(24,25)21-12-5-6-14(19)15(9-12)20-10(2)22/h4-9,21H,3H2,1-2H3,(H,20,22)
InChIKeyAIWHSEZURNWYSK-UHFFFAOYSA-N
XLogP3.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 30668145
N-[5-[(2,4-difluorophenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 134017686
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
CID 55573067
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656726
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
N-[5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656740
N-[2-fluoro-5-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]phenyl]acetamide
CID 87026681
ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
CID 39869856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate?
The IUPAC name of ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate (CID 35536346) is ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(NC(C)=O)c2)c(Br)c1.
What is the InChIKey of ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate?
The InChIKey is AIWHSEZURNWYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O5S/c1-3-26-17(23)11-4-7-16(13(18)8-11)27(24,25)21-12-5-6-14(19)15(9-12)20-10(2)22/h4-9,21H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate?
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate has a molecular weight of 459.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate is sourced from PubChem (CID 35536346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).