(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate

C18H17FN2O4S — CID 42013258

IUPAC(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-21-26(23,24)16-6-2-13(3-7-16)5-9-18(22)25-12-15-10-14(11-20)4-8-17(15)19/h2-4,6-8,10,21H,5,9,12H2,1H3
InChIKeyNZGZRUWFNPIHIE-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.28
Rot. Bonds7

About (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate

(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 42013258) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID42013258
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-21-26(23,24)16-6-2-13(3-7-16)5-9-18(22)25-12-15-10-14(11-20)4-8-17(15)19/h2-4,6-8,10,21H,5,9,12H2,1H3
InChIKeyNZGZRUWFNPIHIE-UHFFFAOYSA-N
XLogP2.28
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 42013258) is (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OCc2cc(C#N)ccc2F)cc1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is NZGZRUWFNPIHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-21-26(23,24)16-6-2-13(3-7-16)5-9-18(22)25-12-15-10-14(11-20)4-8-17(15)19/h2-4,6-8,10,21H,5,9,12H2,1H3.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate?
(5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 376.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 42013258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).