methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate

C13H16N2O4S — CID 106833062

IUPACmethyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O4S/c1-10-8-12(5-4-11(10)9-14)20(17,18)15(2)7-6-13(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRFYOFPWJXDSODY-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.05
Rot. Bonds5

About methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate

methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate (PubChem CID 106833062) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
PubChem CID106833062
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O4S/c1-10-8-12(5-4-11(10)9-14)20(17,18)15(2)7-6-13(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRFYOFPWJXDSODY-UHFFFAOYSA-N
XLogP1.05
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106833221
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
CID 59847681
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-cyano-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 106833025
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate (CID 106833062) is methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate?
The InChIKey is RFYOFPWJXDSODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10-8-12(5-4-11(10)9-14)20(17,18)15(2)7-6-13(16)19-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate has a molecular weight of 296.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 106833062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).