ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate

C15H19N5O5S — CID 102512129

IUPACethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C15H19N5O5S/c1-3-25-15(22)10-20-9-13(18-19-20)8-16-26(23,24)14-6-4-12(5-7-14)17-11(2)21/h4-7,9,16H,3,8,10H2,1-2H3,(H,17,21)
InChIKeyFNZBLGNLGBFFBE-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.28
Rot. Bonds8

About ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate

ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate (PubChem CID 102512129) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
PubChem CID102512129
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Nameethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1
InChIInChI=1S/C15H19N5O5S/c1-3-25-15(22)10-20-9-13(18-19-20)8-16-26(23,24)14-6-4-12(5-7-14)17-11(2)21/h4-7,9,16H,3,8,10H2,1-2H3,(H,17,21)
InChIKeyFNZBLGNLGBFFBE-UHFFFAOYSA-N
XLogP0.28
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
CID 169172065
4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
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ethyl (3Z)-3-[(4-acetamidophenyl)sulfonylhydrazinylidene]butanoate
CID 5354737
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
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methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
CID 169172121
N-[4-[(1,3,5-trimethylpyrazol-4-yl)methylsulfamoyl]phenyl]acetamide
CID 22209486
N-[4-[(2-amino-2-sulfanylideneethyl)sulfamoyl]phenyl]acetamide
CID 61127681
N-[4-[(4-propylphenyl)methylsulfamoyl]phenyl]acetamide
CID 110780438
N-[4-[(1,2,5-trimethylpyrrol-3-yl)methylsulfamoyl]phenyl]acetamide
CID 110642115
N-(4-methylphenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194141
N-[4-[(1-phenyltetrazol-5-yl)methylsulfamoyl]phenyl]acetamide
CID 18565844
tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
CID 169172113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate (CID 102512129) is ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1.
What is the InChIKey of ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate?
The InChIKey is FNZBLGNLGBFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-3-25-15(22)10-20-9-13(18-19-20)8-16-26(23,24)14-6-4-12(5-7-14)17-11(2)21/h4-7,9,16H,3,8,10H2,1-2H3,(H,17,21).
What are the key properties of ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate has a molecular weight of 381.41 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 102512129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).