2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid

C15H18N6O6S — CID 66868244

IUPAC2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-3)17-13(20-15)18-14(24)21-28(25,26)10-8(2)6-5-7-9(10)11(22)23/h5-7H,4H2,1-3H3,(H,22,23)(H3,16,17,18,19,20,21,24)
InChIKeyIEXVTXMUKMCBKX-UHFFFAOYSA-N
MW410.41 g/mol
LogP0.83
Rot. Bonds7

About 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid

2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid (PubChem CID 66868244) has the molecular formula C15H18N6O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
PubChem CID66868244
Molecular FormulaC15H18N6O6S
Molecular Weight410.41 g/mol
Exact Mass410.10
IUPAC Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-3)17-13(20-15)18-14(24)21-28(25,26)10-8(2)6-5-7-9(10)11(22)23/h5-7H,4H2,1-3H3,(H,22,23)(H3,16,17,18,19,20,21,24)
InChIKeyIEXVTXMUKMCBKX-UHFFFAOYSA-N
XLogP0.83
TPSA172.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid (CID 66868244) is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid is CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid?
The InChIKey is IEXVTXMUKMCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-3)17-13(20-15)18-14(24)21-28(25,26)10-8(2)6-5-7-9(10)11(22)23/h5-7H,4H2,1-3H3,(H,22,23)(H3,16,17,18,19,20,21,24).
What are the key properties of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid?
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid has a molecular weight of 410.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 66868244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).