methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate

C13H18N2O5S — CID 43618125

IUPACmethyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-10(14)4-3-5-11(9)15-12(16)6-7-21(18,19)8-13(17)20-2/h3-5H,6-8,14H2,1-2H3,(H,15,16)
InChIKeyXQCQSABZOPJZNN-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.49
Rot. Bonds6

About methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate

methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate (PubChem CID 43618125) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
PubChem CID43618125
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-10(14)4-3-5-11(9)15-12(16)6-7-21(18,19)8-13(17)20-2/h3-5H,6-8,14H2,1-2H3,(H,15,16)
InChIKeyXQCQSABZOPJZNN-UHFFFAOYSA-N
XLogP0.49
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate
CID 43618100
methyl 2-[3-(2-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618124
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate
CID 43618012
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618130
N-(3-amino-2-methylphenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995516
N-(3-amino-2-methylphenyl)-3-(2,6-dimethylphenoxy)propanamide
CID 16783456
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
CID 61304225
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate?
The IUPAC name of methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate (CID 43618125) is methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate is COC(=O)CS(=O)(=O)CCC(=O)Nc1cccc(N)c1C.
What is the InChIKey of methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate?
The InChIKey is XQCQSABZOPJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-10(14)4-3-5-11(9)15-12(16)6-7-21(18,19)8-13(17)20-2/h3-5H,6-8,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate?
methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate has a molecular weight of 314.36 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 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate is sourced from PubChem (CID 43618125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).