ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate

C18H23F3N6O5S — CID 88521984

IUPACethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1S(=O)(=O)NCNc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C18H23F3N6O5S/c1-5-31-14(28)12-8-6-7-11(2)13(12)33(29,30)23-10-22-15-24-16(27(3)4)26-17(25-15)32-9-18(19,20)21/h6-8,23H,5,9-10H2,1-4H3,(H,22,24,25,26)
InChIKeyBJGQGADIIXSUOQ-UHFFFAOYSA-N
MW492.48 g/mol
LogP1.71
Rot. Bonds10

About ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate

ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate (PubChem CID 88521984) has the molecular formula C18H23F3N6O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate
PubChem CID88521984
Molecular FormulaC18H23F3N6O5S
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Nameethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1S(=O)(=O)NCNc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C18H23F3N6O5S/c1-5-31-14(28)12-8-6-7-11(2)13(12)33(29,30)23-10-22-15-24-16(27(3)4)26-17(25-15)32-9-18(19,20)21/h6-8,23H,5,9-10H2,1-4H3,(H,22,24,25,26)
InChIKeyBJGQGADIIXSUOQ-UHFFFAOYSA-N
XLogP1.71
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
CID 68552264
1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 23039271
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
CID 66868244
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
CID 23295713
N,N-diethyl-4-hydrazinyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 80910058
ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 12634204
[4-(methylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
CID 101142147
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate?
The IUPAC name of ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate (CID 88521984) is ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate is CCOC(=O)c1cccc(C)c1S(=O)(=O)NCNc1nc(OCC(F)(F)F)nc(N(C)C)n1.
What is the InChIKey of ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate?
The InChIKey is BJGQGADIIXSUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O5S/c1-5-31-14(28)12-8-6-7-11(2)13(12)33(29,30)23-10-22-15-24-16(27(3)4)26-17(25-15)32-9-18(19,20)21/h6-8,23H,5,9-10H2,1-4H3,(H,22,24,25,26).
What are the key properties of ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate?
ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate has a molecular weight of 492.48 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate is sourced from PubChem (CID 88521984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).