(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

C20H16N2O5S — CID 7765848

IUPAC(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C20H16N2O5S/c21-12-15-3-1-4-16(11-15)14-27-20(23)17-6-8-19(9-7-17)28(24,25)22-13-18-5-2-10-26-18/h1-11,22H,13-14H2
InChIKeyRJQVIVVKDIZBAB-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.99
Rot. Bonds7

About (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 7765848) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID7765848
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C20H16N2O5S/c21-12-15-3-1-4-16(11-15)14-27-20(23)17-6-8-19(9-7-17)28(24,25)22-13-18-5-2-10-26-18/h1-11,22H,13-14H2
InChIKeyRJQVIVVKDIZBAB-UHFFFAOYSA-N
XLogP2.99
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765854
(3-chlorophenyl)methyl 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 41195143
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 55458749
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3970570
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2115625
2-(4-fluorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 29169744
2-(4-chlorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3441171
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550208
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550215
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2418521

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 7765848) is (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is N#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is RJQVIVVKDIZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c21-12-15-3-1-4-16(11-15)14-27-20(23)17-6-8-19(9-7-17)28(24,25)22-13-18-5-2-10-26-18/h1-11,22H,13-14H2.
What are the key properties of (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 396.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 7765848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).