ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate

C19H22FN3O5S — CID 46762996

IUPACethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H22FN3O5S/c1-4-28-19(25)14-8-7-9-15(12-14)21-18(24)13-23(29(26,27)22(2)3)17-11-6-5-10-16(17)20/h5-12H,4,13H2,1-3H3,(H,21,24)
InChIKeyCKTVUJVTULHYLU-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.25
Rot. Bonds8

About ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate

ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate (PubChem CID 46762996) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
PubChem CID46762996
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Nameethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H22FN3O5S/c1-4-28-19(25)14-8-7-9-15(12-14)21-18(24)13-23(29(26,27)22(2)3)17-11-6-5-10-16(17)20/h5-12H,4,13H2,1-3H3,(H,21,24)
InChIKeyCKTVUJVTULHYLU-UHFFFAOYSA-N
XLogP2.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate
CID 92677264
N-(3,4-dimethylphenyl)-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 53283595
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
3-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzamide
CID 53283325
N-(1,3-benzodioxol-5-yl)-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 43909035
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46771829
ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
N-[4-(diethylaminomethyl)phenyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 43909013
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 46771539
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
N-(3-bromophenyl)-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 1349692
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 99955420

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate (CID 46762996) is ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1.
What is the InChIKey of ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate?
The InChIKey is CKTVUJVTULHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-4-28-19(25)14-8-7-9-15(12-14)21-18(24)13-23(29(26,27)22(2)3)17-11-6-5-10-16(17)20/h5-12H,4,13H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate?
ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]benzoate is sourced from PubChem (CID 46762996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).