methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

C17H15Cl2FN2O5S — CID 2228942

IUPACmethyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H15Cl2FN2O5S/c1-27-17(24)10-3-5-12(18)15(7-10)21-16(23)9-22(28(2,25)26)11-4-6-14(20)13(19)8-11/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyVFMHRUACOYCFBJ-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.32
Rot. Bonds6

About methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 2228942) has the molecular formula C17H15Cl2FN2O5S and a molecular weight of 449.29 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID2228942
Molecular FormulaC17H15Cl2FN2O5S
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC Namemethyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H15Cl2FN2O5S/c1-27-17(24)10-3-5-12(18)15(7-10)21-16(23)9-22(28(2,25)26)11-4-6-14(20)13(19)8-11/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyVFMHRUACOYCFBJ-UHFFFAOYSA-N
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2209535
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)acetamide
CID 1243031
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 2290634
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126415485
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,5-dichlorophenyl)acetamide
CID 5201560
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 2228942) is methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is VFMHRUACOYCFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O5S/c1-27-17(24)10-3-5-12(18)15(7-10)21-16(23)9-22(28(2,25)26)11-4-6-14(20)13(19)8-11/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 449.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).