methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate

C12H14N2O5S — CID 103878673

IUPACmethyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)11(15)7-14-20(17,18)8-10-4-2-3-9(5-10)6-13/h2-5,11,14-15H,7-8H2,1H3
InChIKeyIAWFITLPZUJOIY-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.49
Rot. Bonds6

About methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate

methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate (PubChem CID 103878673) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
PubChem CID103878673
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)11(15)7-14-20(17,18)8-10-4-2-3-9(5-10)6-13/h2-5,11,14-15H,7-8H2,1H3
InChIKeyIAWFITLPZUJOIY-UHFFFAOYSA-N
XLogP-0.49
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate (CID 103878673) is methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate is COC(=O)C(O)CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate?
The InChIKey is IAWFITLPZUJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-19-12(16)11(15)7-14-20(17,18)8-10-4-2-3-9(5-10)6-13/h2-5,11,14-15H,7-8H2,1H3.
What are the key properties of methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate?
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate has a molecular weight of 298.32 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate is sourced from PubChem (CID 103878673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).