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

C66H85ClF3N9O19S4 — CID 173094335

IUPAC2,5-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
SMILESCCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C18H22ClNO3.C17H21N5O9S2.C17H29NO3S.C14H13F3N2O4S/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;1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;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/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);12-13,19H,5-11H2,1-4H3;4-6,18H,1-3H3/b;;18-14+;
InChIKeyGMHSXNXQGXZGFW-JERIMNEESA-N
MW1529.16 g/mol
LogP10.80
Rot. Bonds29

About 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

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 (PubChem CID 173094335) has the molecular formula C66H85ClF3N9O19S4 and a molecular weight of 1529.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID173094335
Molecular FormulaC66H85ClF3N9O19S4
Molecular Weight1529.16 g/mol
Exact Mass1527.45
IUPAC Name2,5-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
SMILESCCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C18H22ClNO3.C17H21N5O9S2.C17H29NO3S.C14H13F3N2O4S/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;1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;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/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);12-13,19H,5-11H2,1-4H3;4-6,18H,1-3H3/b;;18-14+;
InChIKeyGMHSXNXQGXZGFW-JERIMNEESA-N
XLogP10.80
TPSA388.29 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.16
LogP ≤ 510.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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;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
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-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
CID 136962788
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
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
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
CID 67383891
CID 69303460
CID 69303460
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 174450313
3,5-dibromo-4-hydroxybenzonitrile;bis([8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate);bis(4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one);bis(heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate);4-hydroxy-3,5-diiodobenzonitrile
CID 173468941
[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
CID 11785741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is GMHSXNXQGXZGFW-JERIMNEESA-N. The full InChI is InChI=1S/C18H22ClNO3.C17H21N5O9S2.C17H29NO3S.C14H13F3N2O4S/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;1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;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/h6,8-11,13H,3-5,7,12H2,1-2H3;5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);12-13,19H,5-11H2,1-4H3;4-6,18H,1-3H3/b;;18-14+;.
What are the key properties of 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?
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 has a molecular weight of 1529.16 g/mol, XLogP of 10.80, 29 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173094335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).