methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C16H15F3N4O7S — CID 22008251

IUPACmethyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)NC(=O)Nc1cc(OC)cc(OC)n1
InChIInChI=1S/C16H15F3N4O7S/c1-28-8-6-11(21-12(7-8)29-2)22-15(25)23-31(26,27)13-9(14(24)30-3)4-5-10(20-13)16(17,18)19/h4-7H,1-3H3,(H2,21,22,23,25)
InChIKeyWOZRLJNHDHRHDS-UHFFFAOYSA-N
MW464.38 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22008251) has the molecular formula C16H15F3N4O7S and a molecular weight of 464.38 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22008251
Molecular FormulaC16H15F3N4O7S
Molecular Weight464.38 g/mol
Exact Mass464.06
IUPAC Namemethyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)NC(=O)Nc1cc(OC)cc(OC)n1
InChIInChI=1S/C16H15F3N4O7S/c1-28-8-6-11(21-12(7-8)29-2)22-15(25)23-31(26,27)13-9(14(24)30-3)4-5-10(20-13)16(17,18)19/h4-7H,1-3H3,(H2,21,22,23,25)
InChIKeyWOZRLJNHDHRHDS-UHFFFAOYSA-N
XLogP1.81
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22008251) is methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)NC(=O)Nc1cc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WOZRLJNHDHRHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O7S/c1-28-8-6-11(21-12(7-8)29-2)22-15(25)23-31(26,27)13-9(14(24)30-3)4-5-10(20-13)16(17,18)19/h4-7H,1-3H3,(H2,21,22,23,25).
What are the key properties of methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 464.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22008251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).