methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate

C12H12N4O4S — CID 22582879

IUPACmethyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cnc(N)nc2)cc1
InChIInChI=1S/C12H12N4O4S/c1-20-11(17)8-2-4-9(5-3-8)16-21(18,19)10-6-14-12(13)15-7-10/h2-7,16H,1H3,(H2,13,14,15)
InChIKeyVEJXDZCNWNGWDP-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.65
Rot. Bonds4

About methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate

methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate (PubChem CID 22582879) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate
PubChem CID22582879
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cnc(N)nc2)cc1
InChIInChI=1S/C12H12N4O4S/c1-20-11(17)8-2-4-9(5-3-8)16-21(18,19)10-6-14-12(13)15-7-10/h2-7,16H,1H3,(H2,13,14,15)
InChIKeyVEJXDZCNWNGWDP-UHFFFAOYSA-N
XLogP0.65
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
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methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]benzoate
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methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
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methyl 4-(1H-indazol-5-ylsulfamoyl)benzoate
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methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
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methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate (CID 22582879) is methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2cnc(N)nc2)cc1.
What is the InChIKey of methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate?
The InChIKey is VEJXDZCNWNGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-20-11(17)8-2-4-9(5-3-8)16-21(18,19)10-6-14-12(13)15-7-10/h2-7,16H,1H3,(H2,13,14,15).
What are the key properties of methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate?
methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate has a molecular weight of 308.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-aminopyrimidin-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 22582879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).