methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate

C14H11ClFN5O5S — CID 19809861

IUPACmethyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NS(=O)(=O)c1nc2cc(Cl)nc(OC)n2n1
InChIInChI=1S/C14H11ClFN5O5S/c1-25-12(22)7-4-3-5-8(16)11(7)20-27(23,24)13-18-10-6-9(15)17-14(26-2)21(10)19-13/h3-6,20H,1-2H3
InChIKeyZEZAQHQOHHLYJF-UHFFFAOYSA-N
MW415.79 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate

methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate (PubChem CID 19809861) has the molecular formula C14H11ClFN5O5S and a molecular weight of 415.79 g/mol. Its IUPAC name is methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate
PubChem CID19809861
Molecular FormulaC14H11ClFN5O5S
Molecular Weight415.79 g/mol
Exact Mass415.02
IUPAC Namemethyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1NS(=O)(=O)c1nc2cc(Cl)nc(OC)n2n1
InChIInChI=1S/C14H11ClFN5O5S/c1-25-12(22)7-4-3-5-8(16)11(7)20-27(23,24)13-18-10-6-9(15)17-14(26-2)21(10)19-13/h3-6,20H,1-2H3
InChIKeyZEZAQHQOHHLYJF-UHFFFAOYSA-N
XLogP1.51
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate?
The IUPAC name of methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate (CID 19809861) is methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate is COC(=O)c1cccc(F)c1NS(=O)(=O)c1nc2cc(Cl)nc(OC)n2n1.
What is the InChIKey of methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate?
The InChIKey is ZEZAQHQOHHLYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O5S/c1-25-12(22)7-4-3-5-8(16)11(7)20-27(23,24)13-18-10-6-9(15)17-14(26-2)21(10)19-13/h3-6,20H,1-2H3.
What are the key properties of methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate?
methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate has a molecular weight of 415.79 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoate is sourced from PubChem (CID 19809861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).