methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate

C11H11FN2O4S — CID 59847676

IUPACmethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-14(7-11(15)18-2)19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5H,7H2,1-2H3
InChIKeyXMNACAQWEWNRGJ-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.49
Rot. Bonds4

About methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate

methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 59847676) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID59847676
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-14(7-11(15)18-2)19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5H,7H2,1-2H3
InChIKeyXMNACAQWEWNRGJ-UHFFFAOYSA-N
XLogP0.49
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate (CID 59847676) is methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is XMNACAQWEWNRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-14(7-11(15)18-2)19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5H,7H2,1-2H3.
What are the key properties of methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate?
methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 286.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 59847676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).