ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate

C20H23BrN2O5S — CID 39869856

IUPACethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(CC)C(C)=O)c(Br)c1
InChIInChI=1S/C20H23BrN2O5S/c1-4-23(14(3)24)13-16-8-6-7-9-18(16)22-29(26,27)19-11-10-15(12-17(19)21)20(25)28-5-2/h6-12,22H,4-5,13H2,1-3H3
InChIKeyCCRIWUQLEVINKT-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.80
Rot. Bonds8

About ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate

ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate (PubChem CID 39869856) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
PubChem CID39869856
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Nameethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(CC)C(C)=O)c(Br)c1
InChIInChI=1S/C20H23BrN2O5S/c1-4-23(14(3)24)13-16-8-6-7-9-18(16)22-29(26,27)19-11-10-15(12-17(19)21)20(25)28-5-2/h6-12,22H,4-5,13H2,1-3H3
InChIKeyCCRIWUQLEVINKT-UHFFFAOYSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 39844390
methyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]benzoate
CID 39869765
N-ethyl-N-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]methyl]acetamide
CID 39869500
N-ethyl-N-[[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]methyl]acetamide
CID 47062885
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
CID 166329792
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
CID 35536346
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 39999220

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate?
The IUPAC name of ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate (CID 39869856) is ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(CC)C(C)=O)c(Br)c1.
What is the InChIKey of ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate?
The InChIKey is CCRIWUQLEVINKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-4-23(14(3)24)13-16-8-6-7-9-18(16)22-29(26,27)19-11-10-15(12-17(19)21)20(25)28-5-2/h6-12,22H,4-5,13H2,1-3H3.
What are the key properties of ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate?
ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate has a molecular weight of 483.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate is sourced from PubChem (CID 39869856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).