sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

C63H69ClF3IN13NaO22S4 — CID 173094375

IUPACsodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[Na+]
InChIInChI=1S/C18H22ClNO3.C17H21N5O9S2.C14H13F3N2O4S.C14H14IN5O6S.Na/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);4-6,18H,1-3H3;4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;;;;+1/p-1
InChIKeyCNYCXGDIIJBHFK-UHFFFAOYSA-M
MW1730.92 g/mol
LogP5.17
Rot. Bonds25

About sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (PubChem CID 173094375) has the molecular formula C63H69ClF3IN13NaO22S4 and a molecular weight of 1730.92 g/mol. Its IUPAC name is sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.

Molecular Properties

Compound Namesodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
PubChem CID173094375
Molecular FormulaC63H69ClF3IN13NaO22S4
Molecular Weight1730.92 g/mol
Exact Mass1729.21
IUPAC Namesodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[Na+]
InChIInChI=1S/C18H22ClNO3.C17H21N5O9S2.C14H13F3N2O4S.C14H14IN5O6S.Na/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);4-6,18H,1-3H3;4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;;;;+1/p-1
InChIKeyCNYCXGDIIJBHFK-UHFFFAOYSA-M
XLogP5.17
TPSA480.94 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.92
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate with MolForge

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Related Compounds

sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
CID 173094246
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 173094335
sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
CID 87380028
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 173094165
sodium;diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate;N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
CID 173094158
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[5-(methanesulfonamidomethyl)-2-methoxycarbonylphenyl]sulfonylazanide
CID 139776246
sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 23673216
sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate
CID 158303852
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 174450313
CID 69303460
CID 69303460

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The IUPAC name of sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (CID 173094375) is sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.
What is the SMILES notation for sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The canonical SMILES for sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[Na+].
What is the InChIKey of sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The InChIKey is CNYCXGDIIJBHFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22ClNO3.C17H21N5O9S2.C14H13F3N2O4S.C14H14IN5O6S.Na/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16;1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);4-6,18H,1-3H3;4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;;;;+1/p-1.
What are the key properties of sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate has a molecular weight of 1730.92 g/mol, XLogP of 5.17, 25 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is sourced from PubChem (CID 173094375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).