methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate

C11H11FN2O5S — CID 63289119

IUPACmethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O5S/c1-19-11(16)10(6-15)14-20(17,18)8-2-3-9(12)7(4-8)5-13/h2-4,10,14-15H,6H2,1H3
InChIKeyQGWJGQPAOAMCSJ-UHFFFAOYSA-N
MW302.28 g/mol
LogP-0.49
Rot. Bonds5

About methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate

methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 63289119) has the molecular formula C11H11FN2O5S and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID63289119
Molecular FormulaC11H11FN2O5S
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O5S/c1-19-11(16)10(6-15)14-20(17,18)8-2-3-9(12)7(4-8)5-13/h2-4,10,14-15H,6H2,1H3
InChIKeyQGWJGQPAOAMCSJ-UHFFFAOYSA-N
XLogP-0.49
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate (CID 63289119) is methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate is COC(=O)C(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is QGWJGQPAOAMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5S/c1-19-11(16)10(6-15)14-20(17,18)8-2-3-9(12)7(4-8)5-13/h2-4,10,14-15H,6H2,1H3.
What are the key properties of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 302.28 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 63289119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).