methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate

C13H14F2N4O4S — CID 71855400

IUPACmethyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ncnn2C)cc(F)c1F
InChIInChI=1S/C13H14F2N4O4S/c1-18(6-11-16-7-17-19(11)2)24(21,22)8-4-9(13(20)23-3)12(15)10(14)5-8/h4-5,7H,6H2,1-3H3
InChIKeyMIAKUMXZJVOUFF-UHFFFAOYSA-N
MW360.34 g/mol
LogP0.70
Rot. Bonds5

About methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate

methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate (PubChem CID 71855400) has the molecular formula C13H14F2N4O4S and a molecular weight of 360.34 g/mol. Its IUPAC name is methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate
PubChem CID71855400
Molecular FormulaC13H14F2N4O4S
Molecular Weight360.34 g/mol
Exact Mass360.07
IUPAC Namemethyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ncnn2C)cc(F)c1F
InChIInChI=1S/C13H14F2N4O4S/c1-18(6-11-16-7-17-19(11)2)24(21,22)8-4-9(13(20)23-3)12(15)10(14)5-8/h4-5,7H,6H2,1-3H3
InChIKeyMIAKUMXZJVOUFF-UHFFFAOYSA-N
XLogP0.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate (CID 71855400) is methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N(C)Cc2ncnn2C)cc(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate?
The InChIKey is MIAKUMXZJVOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O4S/c1-18(6-11-16-7-17-19(11)2)24(21,22)8-4-9(13(20)23-3)12(15)10(14)5-8/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate?
methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate has a molecular weight of 360.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 71855400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).