[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C23H20N2O8S — CID 43009573

IUPAC[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O8S/c1-24(14-19-15-31-21-7-2-3-8-22(21)32-19)23(26)16-9-11-18(12-10-16)33-34(29,30)20-6-4-5-17(13-20)25(27)28/h2-13,19H,14-15H2,1H3
InChIKeyTXPHCNAPPMAKBE-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.27
Rot. Bonds7

About [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 43009573) has the molecular formula C23H20N2O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID43009573
Molecular FormulaC23H20N2O8S
Molecular Weight484.49 g/mol
Exact Mass484.09
IUPAC Name[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20N2O8S/c1-24(14-19-15-31-21-7-2-3-8-22(21)32-19)23(26)16-9-11-18(12-10-16)33-34(29,30)20-6-4-5-17(13-20)25(27)28/h2-13,19H,14-15H2,1H3
InChIKeyTXPHCNAPPMAKBE-UHFFFAOYSA-N
XLogP3.27
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.27
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55898057
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 31978663
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 43009573) is [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is CN(CC1COc2ccccc2O1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is TXPHCNAPPMAKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8S/c1-24(14-19-15-31-21-7-2-3-8-22(21)32-19)23(26)16-9-11-18(12-10-16)33-34(29,30)20-6-4-5-17(13-20)25(27)28/h2-13,19H,14-15H2,1H3.
What are the key properties of [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 484.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 43009573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).