ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate

C15H15N5O7S — CID 71596513

IUPACethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C15H15N5O7S/c1-3-27-13(21)11-5-4-10(20(23)24)8-12(11)28(25,26)19-15(22)18-14-16-7-6-9(2)17-14/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyHXCPIDRXHDEHKT-UHFFFAOYSA-N
MW409.38 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate

ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate (PubChem CID 71596513) has the molecular formula C15H15N5O7S and a molecular weight of 409.38 g/mol. Its IUPAC name is ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
PubChem CID71596513
Molecular FormulaC15H15N5O7S
Molecular Weight409.38 g/mol
Exact Mass409.07
IUPAC Nameethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C15H15N5O7S/c1-3-27-13(21)11-5-4-10(20(23)24)8-12(11)28(25,26)19-15(22)18-14-16-7-6-9(2)17-14/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyHXCPIDRXHDEHKT-UHFFFAOYSA-N
XLogP1.38
TPSA170.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monosulfuron ester
CID 10545784
Monosulfuron
CID 57418258
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595899
Ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595948
Methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596027
O4-ethyl O1-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
CID 71596028
Isopropyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596058
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596165
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596214
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596215
Methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596462
Methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The IUPAC name of ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate (CID 71596513) is ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The canonical SMILES for ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The InChIKey is HXCPIDRXHDEHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O7S/c1-3-27-13(21)11-5-4-10(20(23)24)8-12(11)28(25,26)19-15(22)18-14-16-7-6-9(2)17-14/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22).
What are the key properties of ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate has a molecular weight of 409.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate is sourced from PubChem (CID 71596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).