N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide

C22H19N3O8S — CID 24502130

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N3O8S/c1-31-19-9-7-15(25(27)28)13-21(19)34(29,30)24-17-5-3-2-4-16(17)22(26)23-14-6-8-18-20(12-14)33-11-10-32-18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26)
InChIKeyFCQFYIYBGOYIGN-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.43
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide (PubChem CID 24502130) has the molecular formula C22H19N3O8S and a molecular weight of 485.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
PubChem CID24502130
Molecular FormulaC22H19N3O8S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N3O8S/c1-31-19-9-7-15(25(27)28)13-21(19)34(29,30)24-17-5-3-2-4-16(17)22(26)23-14-6-8-18-20(12-14)33-11-10-32-18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26)
InChIKeyFCQFYIYBGOYIGN-UHFFFAOYSA-N
XLogP3.43
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-[(2-methoxy-5-nitrophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 24502128
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 31701349
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 43069695
N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26782025
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931678
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(ethylsulfamoyl)-2-methoxybenzamide
CID 19257841
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydrazinylbenzamide
CID 62237289
2-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-4-nitrophenyl)benzamide
CID 18575745

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide (CID 24502130) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is FCQFYIYBGOYIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O8S/c1-31-19-9-7-15(25(27)28)13-21(19)34(29,30)24-17-5-3-2-4-16(17)22(26)23-14-6-8-18-20(12-14)33-11-10-32-18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 485.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 24502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).