methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate

C15H13ClFN5O6S — CID 102509152

IUPACmethyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cc(O)cc3C(=O)OC)nn12
InChIInChI=1S/C15H13ClFN5O6S/c1-3-28-15-18-10(17)6-11-19-14(20-22(11)15)29(25,26)21-12-8(13(24)27-2)4-7(23)5-9(12)16/h4-6,21,23H,3H2,1-2H3
InChIKeyRRMYVSZQIFXWGF-UHFFFAOYSA-N
MW445.82 g/mol
LogP1.61
Rot. Bonds6

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

methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate (PubChem CID 102509152) has the molecular formula C15H13ClFN5O6S and a molecular weight of 445.82 g/mol. Its IUPAC name is methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate
PubChem CID102509152
Molecular FormulaC15H13ClFN5O6S
Molecular Weight445.82 g/mol
Exact Mass445.03
IUPAC Namemethyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cc(O)cc3C(=O)OC)nn12
InChIInChI=1S/C15H13ClFN5O6S/c1-3-28-15-18-10(17)6-11-19-14(20-22(11)15)29(25,26)21-12-8(13(24)27-2)4-7(23)5-9(12)16/h4-6,21,23H,3H2,1-2H3
InChIKeyRRMYVSZQIFXWGF-UHFFFAOYSA-N
XLogP1.61
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-3-fluorobenzoic acid
CID 18983800
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylic acid;methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate
CID 72722258
(2R)-2-amino-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]propanoic acid
CID 10506407
5-ethoxy-7-fluoro-N-(7-fluoroquinolin-8-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 54178316
5-ethoxy-7-fluoro-N-(1-methylindazol-3-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 15239654
N-[4-(bromomethyl)-1H-pyrazol-5-yl]-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 57263325
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 121485133
(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide
CID 86309622
methyl 3-chloro-2-[[5-ethoxy-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfonylamino]benzoate
CID 10509154
(2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102509153
methyl 2-ethoxy-3,5-dihydroxybenzoate
CID 141013441
methyl 2-chloro-5-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 134007714

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate (CID 102509152) is methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate is CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cc(O)cc3C(=O)OC)nn12.
What is the InChIKey of methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate?
The InChIKey is RRMYVSZQIFXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O6S/c1-3-28-15-18-10(17)6-11-19-14(20-22(11)15)29(25,26)21-12-8(13(24)27-2)4-7(23)5-9(12)16/h4-6,21,23H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate?
methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate has a molecular weight of 445.82 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]-5-hydroxybenzoate is sourced from PubChem (CID 102509152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).