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

C26H27FN2O7S — CID 43900228

IUPACethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C26H27FN2O7S/c1-5-36-26(31)19-9-8-11-21(17(19)2)28-25(30)16-29(22-12-7-6-10-20(22)27)37(32,33)18-13-14-23(34-3)24(15-18)35-4/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyVFDPHHITBNAKIK-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.16
Rot. Bonds10

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

ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate (PubChem CID 43900228) has the molecular formula C26H27FN2O7S and a molecular weight of 530.57 g/mol. Its IUPAC name is ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
PubChem CID43900228
Molecular FormulaC26H27FN2O7S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Nameethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C26H27FN2O7S/c1-5-36-26(31)19-9-8-11-21(17(19)2)28-25(30)16-29(22-12-7-6-10-20(22)27)37(32,33)18-13-14-23(34-3)24(15-18)35-4/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyVFDPHHITBNAKIK-UHFFFAOYSA-N
XLogP4.16
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 1314434
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 43899862
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
CID 43900741
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-ethoxyphenyl)acetamide
CID 30272598
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
methyl 3-[[2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 30269413
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-nitrophenyl)acetamide
CID 30267551
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate (CID 43900228) is ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate?
The InChIKey is VFDPHHITBNAKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O7S/c1-5-36-26(31)19-9-8-11-21(17(19)2)28-25(30)16-29(22-12-7-6-10-20(22)27)37(32,33)18-13-14-23(34-3)24(15-18)35-4/h6-15H,5,16H2,1-4H3,(H,28,30).
What are the key properties of ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate?
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate has a molecular weight of 530.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 43900228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).