methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate

C13H18N2O5S — CID 71847844

IUPACmethyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-14-21(18,19)12-6-4-11(5-7-12)15-10(2)16/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyXKGDLDNDJLXYQB-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.73
Rot. Bonds6

About methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate

methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 71847844) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
PubChem CID71847844
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-14-21(18,19)12-6-4-11(5-7-12)15-10(2)16/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyXKGDLDNDJLXYQB-UHFFFAOYSA-N
XLogP0.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
CID 96543237
N-[4-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propyl]sulfamoyl]phenyl]acetamide
CID 2179183
N-[4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]phenyl]acetamide
CID 115302862
N-[4-[(2-bromo-4-methylpentyl)sulfamoyl]phenyl]acetamide
CID 107158226
N-[4-(2,3-dihydroxypropylsulfamoyl)phenyl]acetamide
CID 66176694
N-[4-[(2-amino-2-cyclopropylethyl)sulfamoyl]phenyl]acetamide
CID 63764900
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
N-[4-(prop-2-ynylsulfamoyl)phenyl]acetamide
CID 9356086
N-[4-(2-methylpropoxysulfamoyl)phenyl]acetamide
CID 82716009
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
N-[4-[[4-(propan-2-ylamino)phenyl]sulfamoyl]phenyl]acetamide
CID 112979916

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate (CID 71847844) is methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate is COC(=O)C(C)CNS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is XKGDLDNDJLXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-14-21(18,19)12-6-4-11(5-7-12)15-10(2)16/h4-7,9,14H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate?
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 314.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 71847844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).