methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate

C13H18N2O5S — CID 26635200

IUPACmethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H18N2O5S/c1-15(2)21(18,19)11-6-4-10(5-7-11)13(17)14-9-8-12(16)20-3/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyVLOVAHNCJKACDN-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.23
Rot. Bonds6

About methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate

methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 26635200) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
PubChem CID26635200
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H18N2O5S/c1-15(2)21(18,19)11-6-4-10(5-7-11)13(17)14-9-8-12(16)20-3/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyVLOVAHNCJKACDN-UHFFFAOYSA-N
XLogP0.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 110417973
4-(dimethylsulfamoyl)-N-(2-pyrrol-1-ylethyl)benzamide
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N-[2-(4-chlorophenyl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 2468773
4-(dimethylsulfamoyl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656823
N-[3-(cyclopropylmethoxy)propyl]-4-(dimethylsulfamoyl)benzamide
CID 18120892
N-(2-methoxyethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 51297875
methyl 3-[cyclopentyl-[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 48865197
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
4-(dimethylsulfamoyl)-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499587
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
4-(dimethylsulfamoyl)-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031807
4-(dimethylsulfamoyl)-N-[(4-ethylphenyl)methyl]benzamide
CID 110779528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate (CID 26635200) is methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is VLOVAHNCJKACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(2)21(18,19)11-6-4-10(5-7-11)13(17)14-9-8-12(16)20-3/h4-7H,8-9H2,1-3H3,(H,14,17).
What are the key properties of methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 314.36 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 26635200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).