[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C18H16FN3O5S — CID 7848962

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O5S/c1-22(28(25,26)16-7-5-14(19)6-8-16)11-18(24)27-12-17(23)21-15-4-2-3-13(9-15)10-20/h2-9H,11-12H2,1H3,(H,21,23)
InChIKeyIDMKFUFXCKNVQJ-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.50
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7848962) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7848962
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O5S/c1-22(28(25,26)16-7-5-14(19)6-8-16)11-18(24)27-12-17(23)21-15-4-2-3-13(9-15)10-20/h2-9H,11-12H2,1H3,(H,21,23)
InChIKeyIDMKFUFXCKNVQJ-UHFFFAOYSA-N
XLogP1.50
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253306
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848694
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169612
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]-N-(3-cyanophenyl)acetamide
CID 100797392
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854141
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272266
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42980418

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7848962) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is IDMKFUFXCKNVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-22(28(25,26)16-7-5-14(19)6-8-16)11-18(24)27-12-17(23)21-15-4-2-3-13(9-15)10-20/h2-9H,11-12H2,1H3,(H,21,23).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 405.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7848962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).