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

C12H14N2O5S — CID 103916486

IUPACmethyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C12H14N2O5S/c1-8-5-9(6-13)3-4-11(8)20(17,18)14-10(7-15)12(16)19-2/h3-5,10,14-15H,7H2,1-2H3
InChIKeyNDXNHVAULVWYEB-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.32
Rot. Bonds5

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

methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 103916486) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID103916486
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C12H14N2O5S/c1-8-5-9(6-13)3-4-11(8)20(17,18)14-10(7-15)12(16)19-2/h3-5,10,14-15H,7H2,1-2H3
InChIKeyNDXNHVAULVWYEB-UHFFFAOYSA-N
XLogP-0.32
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
CID 54114228
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
methyl (2S)-3-hydroxy-2-[[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
CID 75443856
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 103916503
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate (CID 103916486) is methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate is COC(=O)C(CO)NS(=O)(=O)c1ccc(C#N)cc1C.
What is the InChIKey of methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is NDXNHVAULVWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8-5-9(6-13)3-4-11(8)20(17,18)14-10(7-15)12(16)19-2/h3-5,10,14-15H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate?
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 298.32 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 103916486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).