ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate

C20H23FN2O5S — CID 100631116

IUPACethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C
InChIInChI=1S/C20H23FN2O5S/c1-4-28-20(25)16-9-7-11-18(14(16)2)22-19(24)13-23(29(3,26)27)12-15-8-5-6-10-17(15)21/h5-11H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyKPOZGHBOTKMVTD-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.71
Rot. Bonds8

About ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate

ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate (PubChem CID 100631116) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate
PubChem CID100631116
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Nameethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C
InChIInChI=1S/C20H23FN2O5S/c1-4-28-20(25)16-9-7-11-18(14(16)2)22-19(24)13-23(29(3,26)27)12-15-8-5-6-10-17(15)21/h5-11H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyKPOZGHBOTKMVTD-UHFFFAOYSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113150969
ethyl 2-[[2-[acetyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]benzoate
CID 113162313
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 100557424
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N,N-dipropylacetamide
CID 113150955
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
ethyl 2-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzoate
CID 28634215
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035217
N-(2-fluorophenyl)-2-[methylsulfonyl(pentyl)amino]acetamide
CID 113153470
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate (CID 100631116) is ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C.
What is the InChIKey of ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate?
The InChIKey is KPOZGHBOTKMVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-4-28-20(25)16-9-7-11-18(14(16)2)22-19(24)13-23(29(3,26)27)12-15-8-5-6-10-17(15)21/h5-11H,4,12-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate?
ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate has a molecular weight of 422.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 100631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).