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

C25H25FN2O7S — CID 1314434

IUPACethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25FN2O7S/c1-4-35-25(30)20-7-5-6-8-21(20)27-24(29)16-28(18-11-9-17(26)10-12-18)36(31,32)19-13-14-22(33-2)23(15-19)34-3/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyWZKHMPVXEHQTHS-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.85
Rot. Bonds10

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

ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate (PubChem CID 1314434) has the molecular formula C25H25FN2O7S and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
PubChem CID1314434
Molecular FormulaC25H25FN2O7S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Nameethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25FN2O7S/c1-4-35-25(30)20-7-5-6-8-21(20)27-24(29)16-28(18-11-9-17(26)10-12-18)36(31,32)19-13-14-22(33-2)23(15-19)34-3/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyWZKHMPVXEHQTHS-UHFFFAOYSA-N
XLogP3.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015
N-(5-chloro-2-methylphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1006755
N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126415339
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 30264956
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 126390110
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1338618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate (CID 1314434) is ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
The InChIKey is WZKHMPVXEHQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O7S/c1-4-35-25(30)20-7-5-6-8-21(20)27-24(29)16-28(18-11-9-17(26)10-12-18)36(31,32)19-13-14-22(33-2)23(15-19)34-3/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate has a molecular weight of 516.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).