methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate

C13H18N2O5S — CID 61460295

IUPACmethyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-8-10(13(14)17)5-6-11(9)15-21(18,19)7-3-4-12(16)20-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,14,17)
InChIKeyPVSTXKDKXCTFIV-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.79
Rot. Bonds7

About methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate

methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate (PubChem CID 61460295) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
PubChem CID61460295
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-8-10(13(14)17)5-6-11(9)15-21(18,19)7-3-4-12(16)20-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,14,17)
InChIKeyPVSTXKDKXCTFIV-UHFFFAOYSA-N
XLogP0.79
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
4-(chloromethylsulfonylamino)-3-methylbenzamide
CID 63666829
4-[[2-methyl-4-(methylcarbamoyl)phenyl]sulfamoyl]butanoic acid
CID 43699845
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate (CID 61460295) is methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1ccc(C(N)=O)cc1C.
What is the InChIKey of methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate?
The InChIKey is PVSTXKDKXCTFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-8-10(13(14)17)5-6-11(9)15-21(18,19)7-3-4-12(16)20-2/h5-6,8,15H,3-4,7H2,1-2H3,(H2,14,17).
What are the key properties of methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate?
methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate has a molecular weight of 314.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).