methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate

C12H15NO6S — CID 60675409

IUPACmethyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO6S/c1-18-11(14)7-8-20(16,17)13-10-5-3-9(4-6-10)12(15)19-2/h3-6,13H,7-8H2,1-2H3
InChIKeyCNLKLKFCCWMJFO-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.78
Rot. Bonds6

About methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate

methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate (PubChem CID 60675409) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
PubChem CID60675409
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Namemethyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO6S/c1-18-11(14)7-8-20(16,17)13-10-5-3-9(4-6-10)12(15)19-2/h3-6,13H,7-8H2,1-2H3
InChIKeyCNLKLKFCCWMJFO-UHFFFAOYSA-N
XLogP0.78
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460482
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
methyl 4-(dimethylsulfamoylamino)benzoate
CID 884458
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
CID 63021216
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate (CID 60675409) is methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate is COC(=O)CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate?
The InChIKey is CNLKLKFCCWMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-18-11(14)7-8-20(16,17)13-10-5-3-9(4-6-10)12(15)19-2/h3-6,13H,7-8H2,1-2H3.
What are the key properties of methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate?
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate has a molecular weight of 301.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate is sourced from PubChem (CID 60675409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).