methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate

C16H13ClF3N3O6S — CID 139704263

IUPACmethyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate
SMILESCCC(=O)N(c1ccc(Oc2ccc(Cl)nn2)cc1C(=O)OC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O6S/c1-3-14(24)23(30(26,27)16(18,19)20)11-5-4-9(8-10(11)15(25)28-2)29-13-7-6-12(17)21-22-13/h4-8H,3H2,1-2H3
InChIKeyPMLJMWXCHSPZQP-UHFFFAOYSA-N
MW467.81 g/mol
LogP3.30
Rot. Bonds6

About methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate

methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate (PubChem CID 139704263) has the molecular formula C16H13ClF3N3O6S and a molecular weight of 467.81 g/mol. Its IUPAC name is methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate
PubChem CID139704263
Molecular FormulaC16H13ClF3N3O6S
Molecular Weight467.81 g/mol
Exact Mass467.02
IUPAC Namemethyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate
SMILESCCC(=O)N(c1ccc(Oc2ccc(Cl)nn2)cc1C(=O)OC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O6S/c1-3-14(24)23(30(26,27)16(18,19)20)11-5-4-9(8-10(11)15(25)28-2)29-13-7-6-12(17)21-22-13/h4-8H,3H2,1-2H3
InChIKeyPMLJMWXCHSPZQP-UHFFFAOYSA-N
XLogP3.30
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13050847
methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139753889
3-chloro-6-[4-chloro-3-(trifluoromethyl)phenoxy]pyridazine
CID 154125386
methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 143625956
dimethyl 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]azepine-2,3-dicarboxylate
CID 168648109
3-chloro-6-(3-methoxyphenoxy)pyridazine
CID 13321729
3-(3-bromo-4-methoxyphenoxy)-6-chloropyridazine
CID 87574590
3-chloro-6-(4-propoxyphenoxy)pyridazine
CID 60674904
methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
amino-[N-chloro-2-methoxycarbonyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]azanide
CID 59665164
6-(6-chloropyridazin-3-yl)oxy-1H-naphthalen-2-one
CID 159518486
3-(6-chloropyridazin-3-yl)oxybenzaldehyde
CID 50878106

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate?
The IUPAC name of methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate (CID 139704263) is methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate is CCC(=O)N(c1ccc(Oc2ccc(Cl)nn2)cc1C(=O)OC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate?
The InChIKey is PMLJMWXCHSPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O6S/c1-3-14(24)23(30(26,27)16(18,19)20)11-5-4-9(8-10(11)15(25)28-2)29-13-7-6-12(17)21-22-13/h4-8H,3H2,1-2H3.
What are the key properties of methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate?
methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate has a molecular weight of 467.81 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate is sourced from PubChem (CID 139704263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).