(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

C20H16ClNO7S — CID 55458749

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H16ClNO7S/c21-17-8-13(9-18-19(17)29-12-28-18)11-27-20(23)14-3-5-16(6-4-14)30(24,25)22-10-15-2-1-7-26-15/h1-9,22H,10-12H2
InChIKeySPNRZWAAIBNPDF-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.50
Rot. Bonds7

About (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55458749) has the molecular formula C20H16ClNO7S and a molecular weight of 449.87 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID55458749
Molecular FormulaC20H16ClNO7S
Molecular Weight449.87 g/mol
Exact Mass449.03
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H16ClNO7S/c21-17-8-13(9-18-19(17)29-12-28-18)11-27-20(23)14-3-5-16(6-4-14)30(24,25)22-10-15-2-1-7-26-15/h1-9,22H,10-12H2
InChIKeySPNRZWAAIBNPDF-UHFFFAOYSA-N
XLogP3.50
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765854
(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765848
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
(3-chlorophenyl)methyl 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 41195143
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526918
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2118591
2-(4-chlorophenoxy)ethyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3441171
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55476140
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3970570
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550215
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2115625

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 55458749) is (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is SPNRZWAAIBNPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO7S/c21-17-8-13(9-18-19(17)29-12-28-18)11-27-20(23)14-3-5-16(6-4-14)30(24,25)22-10-15-2-1-7-26-15/h1-9,22H,10-12H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 449.87 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55458749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).