methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

C13H13BrN4O7S — CID 141457472

IUPACmethyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O
InChIInChI=1S/C13H13BrN4O7S/c1-17-12(25-3)15-18(13(17)21)11(20)16-26(22,23)9-6-7(14)4-5-8(9)10(19)24-2/h4-6H,1-3H3,(H,16,20)
InChIKeyJAIPQKQEGTYHSZ-UHFFFAOYSA-N
MW449.24 g/mol
LogP0.09
Rot. Bonds4

About methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (PubChem CID 141457472) has the molecular formula C13H13BrN4O7S and a molecular weight of 449.24 g/mol. Its IUPAC name is methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
PubChem CID141457472
Molecular FormulaC13H13BrN4O7S
Molecular Weight449.24 g/mol
Exact Mass447.97
IUPAC Namemethyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O
InChIInChI=1S/C13H13BrN4O7S/c1-17-12(25-3)15-18(13(17)21)11(20)16-26(22,23)9-6-7(14)4-5-8(9)10(19)24-2/h4-6H,1-3H3,(H,16,20)
InChIKeyJAIPQKQEGTYHSZ-UHFFFAOYSA-N
XLogP0.09
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate with MolForge

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Related Compounds

CID 70172870
CID 70172870
sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 173004237
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 19739623
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
CID 23295713
sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
CID 158308999
[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate
CID 69047410
methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate
CID 22131495
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
methyl 7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
CID 59340050
methyl 5-methyl-4-[[4-methyl-3-(oxiran-2-yl)-5-oxo-1,2,4-triazole-1-carbonyl]sulfamoyl]thiophene-3-carboxylate
CID 89112008

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (CID 141457472) is methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is COC(=O)c1ccc(Br)cc1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O.
What is the InChIKey of methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The InChIKey is JAIPQKQEGTYHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O7S/c1-17-12(25-3)15-18(13(17)21)11(20)16-26(22,23)9-6-7(14)4-5-8(9)10(19)24-2/h4-6H,1-3H3,(H,16,20).
What are the key properties of methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate has a molecular weight of 449.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 141457472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).