methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate

C25H22FN5O4S — CID 166018819

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C25H22FN5O4S/c1-31-24(28-14-29-31)18-13-22(19(12-20(18)26)21-5-3-4-10-27-21)30-36(33,34)23-11-16(25(32)35-2)8-9-17(23)15-6-7-15/h3-5,8-15,30H,6-7H2,1-2H3
InChIKeyQYAFJNLDWMVOCU-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate (PubChem CID 166018819) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
PubChem CID166018819
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C25H22FN5O4S/c1-31-24(28-14-29-31)18-13-22(19(12-20(18)26)21-5-3-4-10-27-21)30-36(33,34)23-11-16(25(32)35-2)8-9-17(23)15-6-7-15/h3-5,8-15,30H,6-7H2,1-2H3
InChIKeyQYAFJNLDWMVOCU-UHFFFAOYSA-N
XLogP4.15
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate (CID 166018819) is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The InChIKey is QYAFJNLDWMVOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-31-24(28-14-29-31)18-13-22(19(12-20(18)26)21-5-3-4-10-27-21)30-36(33,34)23-11-16(25(32)35-2)8-9-17(23)15-6-7-15/h3-5,8-15,30H,6-7H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate has a molecular weight of 507.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 166018819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).