methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate

C20H13ClN6O4S — CID 59428124

IUPACmethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)ccc1C(=O)OC
InChIInChI=1S/C20H13ClN6O4S/c1-22-16-11-13(6-7-14(16)20(28)31-2)32(29,30)25-15-8-5-12(21)10-18(15)27-17-4-3-9-23-19(17)24-26-27/h3-11,25H,2H3
InChIKeyFINJRYLKNQZAGA-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.61
Rot. Bonds5

About methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate

methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate (PubChem CID 59428124) has the molecular formula C20H13ClN6O4S and a molecular weight of 468.88 g/mol. Its IUPAC name is methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
PubChem CID59428124
Molecular FormulaC20H13ClN6O4S
Molecular Weight468.88 g/mol
Exact Mass468.04
IUPAC Namemethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)ccc1C(=O)OC
InChIInChI=1S/C20H13ClN6O4S/c1-22-16-11-13(6-7-14(16)20(28)31-2)32(29,30)25-15-8-5-12(21)10-18(15)27-17-4-3-9-23-19(17)24-26-27/h3-11,25H,2H3
InChIKeyFINJRYLKNQZAGA-UHFFFAOYSA-N
XLogP3.61
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate?
The IUPAC name of methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate (CID 59428124) is methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate.
What is the SMILES notation for methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate?
The canonical SMILES for methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate is [C-]#[N+]c1cc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)ccc1C(=O)OC.
What is the InChIKey of methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate?
The InChIKey is FINJRYLKNQZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O4S/c1-22-16-11-13(6-7-14(16)20(28)31-2)32(29,30)25-15-8-5-12(21)10-18(15)27-17-4-3-9-23-19(17)24-26-27/h3-11,25H,2H3.
What are the key properties of methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate?
methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate has a molecular weight of 468.88 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate is sourced from PubChem (CID 59428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).