phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

C20H18N4O8S — CID 155521795

IUPACphenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1
InChIInChI=1S/C20H18N4O8S/c1-29-16-12-17(30-2)22-19(21-16)23-20(26)24-33(27,28)32-15-11-7-6-10-14(15)18(25)31-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,21,22,23,24,26)
InChIKeyBFHOWNGRUIRFHQ-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.16
Rot. Bonds8

About phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate

phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (PubChem CID 155521795) has the molecular formula C20H18N4O8S and a molecular weight of 474.45 g/mol. Its IUPAC name is phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.

Molecular Properties

Compound Namephenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
PubChem CID155521795
Molecular FormulaC20H18N4O8S
Molecular Weight474.45 g/mol
Exact Mass474.08
IUPAC Namephenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1
InChIInChI=1S/C20H18N4O8S/c1-29-16-12-17(30-2)22-19(21-16)23-20(26)24-33(27,28)32-15-11-7-6-10-14(15)18(25)31-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,21,22,23,24,26)
InChIKeyBFHOWNGRUIRFHQ-UHFFFAOYSA-N
XLogP2.16
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155546841
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide
CID 155562535
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
CID 155547539
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The IUPAC name of phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate (CID 155521795) is phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate.
What is the SMILES notation for phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The canonical SMILES for phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
The InChIKey is BFHOWNGRUIRFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O8S/c1-29-16-12-17(30-2)22-19(21-16)23-20(26)24-33(27,28)32-15-11-7-6-10-14(15)18(25)31-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,21,22,23,24,26).
What are the key properties of phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate?
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate has a molecular weight of 474.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate is sourced from PubChem (CID 155521795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).