(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C24H22N2O8S — CID 16958620

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1
InChIInChI=1S/C24H22N2O8S/c1-16-3-9-22(10-4-16)35(30,31)25(2)20-7-5-17(6-8-20)24(27)33-14-19-12-21(26(28)29)11-18-13-32-15-34-23(18)19/h3-12H,13-15H2,1-2H3
InChIKeyKMFSHXOMHKDTDX-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.95
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 16958620) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID16958620
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1
InChIInChI=1S/C24H22N2O8S/c1-16-3-9-22(10-4-16)35(30,31)25(2)20-7-5-17(6-8-20)24(27)33-14-19-12-21(26(28)29)11-18-13-32-15-34-23(18)19/h3-12H,13-15H2,1-2H3
InChIKeyKMFSHXOMHKDTDX-UHFFFAOYSA-N
XLogP3.95
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.95
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-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 71905357
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 16958620) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is KMFSHXOMHKDTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-16-3-9-22(10-4-16)35(30,31)25(2)20-7-5-17(6-8-20)24(27)33-14-19-12-21(26(28)29)11-18-13-32-15-34-23(18)19/h3-12H,13-15H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 498.51 g/mol, XLogP of 3.95, 7 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 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16958620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).