N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide

C22H19FN2O6S — CID 2695394

IUPACN-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)c1)OCOC2
InChIInChI=1S/C22H19FN2O6S/c23-20-8-4-5-9-21(20)32(28,29)24(12-16-6-2-1-3-7-16)13-17-10-19(25(26)27)11-18-14-30-15-31-22(17)18/h1-11H,12-15H2
InChIKeyDUMGYPUTEMCZPU-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.99
Rot. Bonds7

About N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide

N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide (PubChem CID 2695394) has the molecular formula C22H19FN2O6S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
PubChem CID2695394
Molecular FormulaC22H19FN2O6S
Molecular Weight458.47 g/mol
Exact Mass458.09
IUPAC NameN-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)c1)OCOC2
InChIInChI=1S/C22H19FN2O6S/c23-20-8-4-5-9-21(20)32(28,29)24(12-16-6-2-1-3-7-16)13-17-10-19(25(26)27)11-18-14-30-15-31-22(17)18/h1-11H,12-15H2
InChIKeyDUMGYPUTEMCZPU-UHFFFAOYSA-N
XLogP3.99
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
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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Related Compounds

N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2454851
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
CID 16595049
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide (CID 2695394) is N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)c1)OCOC2.
What is the InChIKey of N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide?
The InChIKey is DUMGYPUTEMCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6S/c23-20-8-4-5-9-21(20)32(28,29)24(12-16-6-2-1-3-7-16)13-17-10-19(25(26)27)11-18-14-30-15-31-22(17)18/h1-11H,12-15H2.
What are the key properties of N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide?
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide has a molecular weight of 458.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 2695394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).