methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate

C13H20N2O4S — CID 61457341

IUPACmethyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(C)c(N)c1C
InChIInChI=1S/C13H20N2O4S/c1-9-6-7-11(10(2)13(9)14)15-20(17,18)8-4-5-12(16)19-3/h6-7,15H,4-5,8,14H2,1-3H3
InChIKeyXLXOBXVTMXENQT-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate

methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate (PubChem CID 61457341) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
PubChem CID61457341
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(C)c(N)c1C
InChIInChI=1S/C13H20N2O4S/c1-9-6-7-11(10(2)13(9)14)15-20(17,18)8-4-5-12(16)19-3/h6-7,15H,4-5,8,14H2,1-3H3
InChIKeyXLXOBXVTMXENQT-UHFFFAOYSA-N
XLogP1.58
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.58
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 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
methyl 4-[(3-methyl-2-pyridinyl)sulfamoyl]butanoate
CID 54952273
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate (CID 61457341) is methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1ccc(C)c(N)c1C.
What is the InChIKey of methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate?
The InChIKey is XLXOBXVTMXENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-6-7-11(10(2)13(9)14)15-20(17,18)8-4-5-12(16)19-3/h6-7,15H,4-5,8,14H2,1-3H3.
What are the key properties of methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate?
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61457341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).