ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C18H19FN2O5S — CID 2197414

IUPACethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12-21(2)27(24,25)16-10-6-14(19)7-11-16/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyPGRSAVXCICQTSL-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.26
Rot. Bonds7

About ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 2197414) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID2197414
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Nameethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12-21(2)27(24,25)16-10-6-14(19)7-11-16/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyPGRSAVXCICQTSL-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

Analyze ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 1103794
ethyl 4-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 92663958
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938356
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30276350
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 2197414) is ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is PGRSAVXCICQTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12-21(2)27(24,25)16-10-6-14(19)7-11-16/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]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 ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2197414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).