(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

C18H17ClN2O8S — CID 2648922

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C18H17ClN2O8S/c1-20(2)30(25,26)14-3-4-16(19)15(7-14)18(22)28-9-12-6-13(21(23)24)5-11-8-27-10-29-17(11)12/h3-7H,8-10H2,1-2H3
InChIKeyQWGZDAYHNCBZFL-UHFFFAOYSA-N
MW456.86 g/mol
LogP2.72
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2648922) has the molecular formula C18H17ClN2O8S and a molecular weight of 456.86 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2648922
Molecular FormulaC18H17ClN2O8S
Molecular Weight456.86 g/mol
Exact Mass456.04
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C18H17ClN2O8S/c1-20(2)30(25,26)14-3-4-16(19)15(7-14)18(22)28-9-12-6-13(21(23)24)5-11-8-27-10-29-17(11)12/h3-7H,8-10H2,1-2H3
InChIKeyQWGZDAYHNCBZFL-UHFFFAOYSA-N
XLogP2.72
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166145
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2648922) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is QWGZDAYHNCBZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O8S/c1-20(2)30(25,26)14-3-4-16(19)15(7-14)18(22)28-9-12-6-13(21(23)24)5-11-8-27-10-29-17(11)12/h3-7H,8-10H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 456.86 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).