methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate

C24H22N6O11S2 — CID 14677260

IUPACmethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(n1cnn(-c2nc(OC)cc(OC)n2)c1=O)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C24H22N6O11S2/c1-38-19-13-20(39-2)27-23(26-19)29-24(33)28(14-25-29)30(42(34,35)17-11-7-5-9-15(17)21(31)40-3)43(36,37)18-12-8-6-10-16(18)22(32)41-4/h5-14H,1-4H3
InChIKeyHCDQSBASRITQJU-UHFFFAOYSA-N
MW634.60 g/mol
LogP0.13
Rot. Bonds10

About methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate

methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate (PubChem CID 14677260) has the molecular formula C24H22N6O11S2 and a molecular weight of 634.60 g/mol. Its IUPAC name is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
PubChem CID14677260
Molecular FormulaC24H22N6O11S2
Molecular Weight634.60 g/mol
Exact Mass634.08
IUPAC Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(n1cnn(-c2nc(OC)cc(OC)n2)c1=O)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C24H22N6O11S2/c1-38-19-13-20(39-2)27-23(26-19)29-24(33)28(14-25-29)30(42(34,35)17-11-7-5-9-15(17)21(31)40-3)43(36,37)18-12-8-6-10-16(18)22(32)41-4/h5-14H,1-4H3
InChIKeyHCDQSBASRITQJU-UHFFFAOYSA-N
XLogP0.13
TPSA208.18 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate
CID 14677261
methyl 2-[carbamoyl-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]sulfamoyl]benzoate
CID 151729187
(2-methoxycarbonylphenyl)sulfonyl-methylcarbamic acid
CID 67904319
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
methyl 2-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378680
methyl 2-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoate
CID 103833460
methyl 2-[methyl(pyridin-4-yl)sulfamoyl]benzoate
CID 106934687
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethoxypyrimidin-2-yl)pyrazole-4-carboxylate
CID 139627836
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
CID 175529964
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate (CID 14677260) is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(n1cnn(-c2nc(OC)cc(OC)n2)c1=O)S(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The InChIKey is HCDQSBASRITQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O11S2/c1-38-19-13-20(39-2)27-23(26-19)29-24(33)28(14-25-29)30(42(34,35)17-11-7-5-9-15(17)21(31)40-3)43(36,37)18-12-8-6-10-16(18)22(32)41-4/h5-14H,1-4H3.
What are the key properties of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate has a molecular weight of 634.60 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]-(2-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate is sourced from PubChem (CID 14677260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).