methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate

C21H19FN2O5S2 — CID 30269413

IUPACmethyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C21H19FN2O5S2/c1-14-15(21(26)29-2)7-5-9-17(14)23-19(25)13-24(18-10-4-3-8-16(18)22)31(27,28)20-11-6-12-30-20/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyMUOJLRXPPCQEAL-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.82
Rot. Bonds7

About methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate

methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate (PubChem CID 30269413) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate
PubChem CID30269413
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C21H19FN2O5S2/c1-14-15(21(26)29-2)7-5-9-17(14)23-19(25)13-24(18-10-4-3-8-16(18)22)31(27,28)20-11-6-12-30-20/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyMUOJLRXPPCQEAL-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 30270304
dimethyl 2-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 30270471
N-ethyl-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30255328
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-propan-2-ylacetamide
CID 30255419
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 30266955
methyl 2-[(2-methoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100548327
N-(3-chloro-4-methylphenyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30265197
N-(2-benzoyl-4-chlorophenyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 43900835
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 30302278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate (CID 30269413) is methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1C.
What is the InChIKey of methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
The InChIKey is MUOJLRXPPCQEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c1-14-15(21(26)29-2)7-5-9-17(14)23-19(25)13-24(18-10-4-3-8-16(18)22)31(27,28)20-11-6-12-30-20/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate has a molecular weight of 462.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 30269413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).