methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate

C11H16N2O4S — CID 62021871

IUPACmethyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C11H16N2O4S/c1-8(11(14)17-2)13-18(15,16)7-9-5-3-4-6-10(9)12/h3-6,8,13H,7,12H2,1-2H3
InChIKeyYLLZLYMWORMYNO-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.25
Rot. Bonds5

About methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate

methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate (PubChem CID 62021871) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
PubChem CID62021871
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C11H16N2O4S/c1-8(11(14)17-2)13-18(15,16)7-9-5-3-4-6-10(9)12/h3-6,8,13H,7,12H2,1-2H3
InChIKeyYLLZLYMWORMYNO-UHFFFAOYSA-N
XLogP0.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
CID 106343817
1-(2-aminophenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 107864041
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
1-(2-aminophenyl)-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 63010726
1-(2-aminophenyl)-N-(1-methylsulfinylpropan-2-yl)methanesulfonamide
CID 113486328
1-(2-aminophenyl)-N-[1-(4-methylphenyl)ethyl]methanesulfonamide
CID 62020361
methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea
CID 116646414
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate?
The IUPAC name of methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate (CID 62021871) is methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)Cc1ccccc1N.
What is the InChIKey of methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate?
The InChIKey is YLLZLYMWORMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8(11(14)17-2)13-18(15,16)7-9-5-3-4-6-10(9)12/h3-6,8,13H,7,12H2,1-2H3.
What are the key properties of methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate?
methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate is sourced from PubChem (CID 62021871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).