ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

C15H15ClN4O6S — CID 155567683

IUPACethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCOC(=O)c1cccc(OS(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c1
InChIInChI=1S/C15H15ClN4O6S/c1-3-25-13(21)10-5-4-6-11(8-10)26-27(23,24)20-15(22)19-14-17-9(2)7-12(16)18-14/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyBVKDUCCZTDTLMD-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.06
Rot. Bonds6

About ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (PubChem CID 155567683) has the molecular formula C15H15ClN4O6S and a molecular weight of 414.83 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
PubChem CID155567683
Molecular FormulaC15H15ClN4O6S
Molecular Weight414.83 g/mol
Exact Mass414.04
IUPAC Nameethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCCOC(=O)c1cccc(OS(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c1
InChIInChI=1S/C15H15ClN4O6S/c1-3-25-13(21)10-5-4-6-11(8-10)26-27(23,24)20-15(22)19-14-17-9(2)7-12(16)18-14/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyBVKDUCCZTDTLMD-UHFFFAOYSA-N
XLogP2.06
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
3-bromo-N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
CID 114052917
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
CID 66714636
CID 66714636
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
CID 13342723
1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
CID 134284665
ethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
CID 51056605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The IUPAC name of ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (CID 155567683) is ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.
What is the SMILES notation for ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The canonical SMILES for ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is CCOC(=O)c1cccc(OS(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c1.
What is the InChIKey of ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The InChIKey is BVKDUCCZTDTLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O6S/c1-3-25-13(21)10-5-4-6-11(8-10)26-27(23,24)20-15(22)19-14-17-9(2)7-12(16)18-14/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate has a molecular weight of 414.83 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is sourced from PubChem (CID 155567683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).