methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate

C13H18N2O5S — CID 43618100

IUPACmethyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(=O)Nc1ccccc1N
InChIInChI=1S/C13H18N2O5S/c1-20-13(17)7-9-21(18,19)8-6-12(16)15-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16)
InChIKeyDBJBLNFJLGJELG-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.58
Rot. Bonds7

About methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate

methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate (PubChem CID 43618100) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate
PubChem CID43618100
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(=O)Nc1ccccc1N
InChIInChI=1S/C13H18N2O5S/c1-20-13(17)7-9-21(18,19)8-6-12(16)15-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16)
InChIKeyDBJBLNFJLGJELG-UHFFFAOYSA-N
XLogP0.58
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.58
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 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
CID 43618125
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
N-(2-aminophenyl)-3-thiophen-2-ylsulfonylpropanamide
CID 43443981
N-(2-aminophenyl)-3-(benzenesulfonyl)propanamide
CID 43444138
methyl 2-[3-(2-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618124
N-(2-aminophenyl)-4-methoxybutanamide;hydrochloride
CID 119422032
N-(2-aminophenyl)-3-[methoxy(methyl)amino]propanamide
CID 43627652
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190
N-(2-amino-4-methoxyphenyl)-3-butylsulfonylpropanamide
CID 43615944
N-(2-aminophenyl)-4-butan-2-ylsulfonylbutanamide
CID 43444541
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate (CID 43618100) is methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CCC(=O)Nc1ccccc1N.
What is the InChIKey of methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate?
The InChIKey is DBJBLNFJLGJELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-13(17)7-9-21(18,19)8-6-12(16)15-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16).
What are the key properties of methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate?
methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate has a molecular weight of 314.36 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate is sourced from PubChem (CID 43618100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).