methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate

C18H19FN2O5S — CID 2986721

IUPACmethyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyXXLRYYYSIOMZRQ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.26
Rot. Bonds7

About methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate

methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 2986721) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID2986721
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Namemethyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyXXLRYYYSIOMZRQ-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2242857
N-(4-acetamidophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 2546752
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45372361
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 45372456
N-[4-(diethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 9415960
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
N-[4-(diethylsulfamoyl)phenyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126348365
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 45372341
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 3163586
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45372656

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate (CID 2986721) is methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate is CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is XXLRYYYSIOMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 394.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2986721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).