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

C11H11FN2O4S — CID 63288587

IUPACmethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-7(11(15)18-2)14-19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5,7,14H,1-2H3
InChIKeyJPECVUMCGOAZKV-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.54
Rot. Bonds4

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

methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 63288587) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID63288587
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Namemethyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-7(11(15)18-2)14-19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5,7,14H,1-2H3
InChIKeyJPECVUMCGOAZKV-UHFFFAOYSA-N
XLogP0.54
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
methyl 2-[(6-cyano-3-pyridinyl)sulfonylamino]propanoate
CID 114613820
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate (CID 63288587) is methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is JPECVUMCGOAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-7(11(15)18-2)14-19(16,17)9-3-4-10(12)8(5-9)6-13/h3-5,7,14H,1-2H3.
What are the key properties of methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate?
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 286.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 63288587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).