ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate

C20H15ClFN5O4S — CID 141234784

IUPACethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2-n2nnc3ncccc32)cc1F
InChIInChI=1S/C20H15ClFN5O4S/c1-2-31-20(28)14-7-6-13(11-15(14)22)25-32(29,30)18-8-5-12(21)10-17(18)27-16-4-3-9-23-19(16)24-26-27/h3-11,25H,2H2,1H3
InChIKeyCWRMYMBDWAKJHE-UHFFFAOYSA-N
MW475.89 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate

ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate (PubChem CID 141234784) has the molecular formula C20H15ClFN5O4S and a molecular weight of 475.89 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate
PubChem CID141234784
Molecular FormulaC20H15ClFN5O4S
Molecular Weight475.89 g/mol
Exact Mass475.05
IUPAC Nameethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2-n2nnc3ncccc32)cc1F
InChIInChI=1S/C20H15ClFN5O4S/c1-2-31-20(28)14-7-6-13(11-15(14)22)25-32(29,30)18-8-5-12(21)10-17(18)27-16-4-3-9-23-19(16)24-26-27/h3-11,25H,2H2,1H3
InChIKeyCWRMYMBDWAKJHE-UHFFFAOYSA-N
XLogP3.59
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate with MolForge

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Related Compounds

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CID 159849168
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate (CID 141234784) is ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2-n2nnc3ncccc32)cc1F.
What is the InChIKey of ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate?
The InChIKey is CWRMYMBDWAKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O4S/c1-2-31-20(28)14-7-6-13(11-15(14)22)25-32(29,30)18-8-5-12(21)10-17(18)27-16-4-3-9-23-19(16)24-26-27/h3-11,25H,2H2,1H3.
What are the key properties of ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate?
ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate has a molecular weight of 475.89 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate is sourced from PubChem (CID 141234784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).