methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate

C11H16N2O4S — CID 54951259

IUPACmethyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(N)cc1C
InChIInChI=1S/C11H16N2O4S/c1-7-6-9(12)4-5-10(7)13-18(15,16)8(2)11(14)17-3/h4-6,8,13H,12H2,1-3H3
InChIKeyVCLZVVSNQBUBHF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate

methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate (PubChem CID 54951259) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
PubChem CID54951259
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(N)cc1C
InChIInChI=1S/C11H16N2O4S/c1-7-6-9(12)4-5-10(7)13-18(15,16)8(2)11(14)17-3/h4-6,8,13H,12H2,1-3H3
InChIKeyVCLZVVSNQBUBHF-UHFFFAOYSA-N
XLogP0.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.88
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

methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 106954607
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
methyl 2-[(3-aminophenyl)sulfamoyl]propanoate
CID 54951310
2-methyl-1-N-(propan-2-ylsulfamoyl)benzene-1,4-diamine
CID 114804165
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
2-[(4-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 61454869
N-(4-amino-2-methylphenyl)-2-ethylsulfonylpropanamide
CID 43382336
N-(4-amino-2-methoxyphenyl)propane-2-sulfonamide
CID 60859602
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459081
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
N-(4-amino-2-methylphenyl)-2-(3-methoxypropylsulfonyl)propanamide
CID 63857920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate (CID 54951259) is methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1ccc(N)cc1C.
What is the InChIKey of methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate?
The InChIKey is VCLZVVSNQBUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-6-9(12)4-5-10(7)13-18(15,16)8(2)11(14)17-3/h4-6,8,13H,12H2,1-3H3.
What are the key properties of methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate?
methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2-methylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 54951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).