(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate

C17H16ClNO6S — CID 2621024

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C17H16ClNO6S/c1-19-26(21,22)15-4-2-3-11(7-15)17(20)24-9-13-6-14(18)5-12-8-23-10-25-16(12)13/h2-7,19H,8-10H2,1H3
InChIKeyYOZYQJHUGDTMJN-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.47
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate (PubChem CID 2621024) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate
PubChem CID2621024
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C17H16ClNO6S/c1-19-26(21,22)15-4-2-3-11(7-15)17(20)24-9-13-6-14(18)5-12-8-23-10-25-16(12)13/h2-7,19H,8-10H2,1H3
InChIKeyYOZYQJHUGDTMJN-UHFFFAOYSA-N
XLogP2.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate (CID 2621024) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate?
The InChIKey is YOZYQJHUGDTMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c1-19-26(21,22)15-4-2-3-11(7-15)17(20)24-9-13-6-14(18)5-12-8-23-10-25-16(12)13/h2-7,19H,8-10H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate has a molecular weight of 397.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2621024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).