N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide

C16H16N2O6S — CID 24789934

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H16N2O6S/c1-11-6-7-12(18(19)20)8-16(11)25(21,22)17-9-13-10-23-14-4-2-3-5-15(14)24-13/h2-8,13,17H,9-10H2,1H3
InChIKeyMJQCEYJGVRZRMS-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.02
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 24789934) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID24789934
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H16N2O6S/c1-11-6-7-12(18(19)20)8-16(11)25(21,22)17-9-13-10-23-14-4-2-3-5-15(14)24-13/h2-8,13,17H,9-10H2,1H3
InChIKeyMJQCEYJGVRZRMS-UHFFFAOYSA-N
XLogP2.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide (CID 24789934) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is MJQCEYJGVRZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-11-6-7-12(18(19)20)8-16(11)25(21,22)17-9-13-10-23-14-4-2-3-5-15(14)24-13/h2-8,13,17H,9-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 364.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 24789934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).