ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate

C25H24ClFN2O7S — CID 46778032

IUPACethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C25H24ClFN2O7S/c1-4-36-25(31)20-13-17(7-11-21(20)26)28-24(30)15-29(18-8-5-16(27)6-9-18)37(32,33)19-10-12-22(34-2)23(14-19)35-3/h5-14H,4,15H2,1-3H3,(H,28,30)
InChIKeyDFCZDWMYBHVMCJ-UHFFFAOYSA-N
MW550.99 g/mol
LogP4.51
Rot. Bonds10

About ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate (PubChem CID 46778032) has the molecular formula C25H24ClFN2O7S and a molecular weight of 550.99 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
PubChem CID46778032
Molecular FormulaC25H24ClFN2O7S
Molecular Weight550.99 g/mol
Exact Mass550.10
IUPAC Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C25H24ClFN2O7S/c1-4-36-25(31)20-13-17(7-11-21(20)26)28-24(30)15-29(18-8-5-16(27)6-9-18)37(32,33)19-10-12-22(34-2)23(14-19)35-3/h5-14H,4,15H2,1-3H3,(H,28,30)
InChIKeyDFCZDWMYBHVMCJ-UHFFFAOYSA-N
XLogP4.51
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 1314434
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
N-(3,4-dichlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 1295229
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate (CID 46778032) is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The InChIKey is DFCZDWMYBHVMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O7S/c1-4-36-25(31)20-13-17(7-11-21(20)26)28-24(30)15-29(18-8-5-16(27)6-9-18)37(32,33)19-10-12-22(34-2)23(14-19)35-3/h5-14H,4,15H2,1-3H3,(H,28,30).
What are the key properties of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate has a molecular weight of 550.99 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 46778032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).