methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

C22H17FN4O4S — CID 155271288

IUPACmethyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2ncccn2)c1
InChIInChI=1S/C22H17FN4O4S/c1-31-22(28)14-5-6-16(13-3-4-13)20(10-14)32(29,30)27-19-9-15(12-24)18(23)11-17(19)21-25-7-2-8-26-21/h2,5-11,13,27H,3-4H2,1H3
InChIKeyWFNYMZLAZOVGBB-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271288) has the molecular formula C22H17FN4O4S and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271288
Molecular FormulaC22H17FN4O4S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Namemethyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2ncccn2)c1
InChIInChI=1S/C22H17FN4O4S/c1-31-22(28)14-5-6-16(13-3-4-13)20(10-14)32(29,30)27-19-9-15(12-24)18(23)11-17(19)21-25-7-2-8-26-21/h2,5-11,13,27H,3-4H2,1H3
InChIKeyWFNYMZLAZOVGBB-UHFFFAOYSA-N
XLogP3.62
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate (CID 155271288) is methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(F)cc2-c2ncccn2)c1.
What is the InChIKey of methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is WFNYMZLAZOVGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S/c1-31-22(28)14-5-6-16(13-3-4-13)20(10-14)32(29,30)27-19-9-15(12-24)18(23)11-17(19)21-25-7-2-8-26-21/h2,5-11,13,27H,3-4H2,1H3.
What are the key properties of methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 452.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).