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

C23H19F3N2O6S — CID 2454851

IUPACN-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)OCOC2
InChIInChI=1S/C23H19F3N2O6S/c24-23(25,26)19-7-4-8-21(11-19)35(31,32)27(12-16-5-2-1-3-6-16)13-17-9-20(28(29)30)10-18-14-33-15-34-22(17)18/h1-11H,12-15H2
InChIKeyPRUCLAQDOOYFAM-UHFFFAOYSA-N
MW508.47 g/mol
LogP4.87
Rot. Bonds7

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

N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2454851) has the molecular formula C23H19F3N2O6S and a molecular weight of 508.47 g/mol. Its IUPAC name is N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2454851
Molecular FormulaC23H19F3N2O6S
Molecular Weight508.47 g/mol
Exact Mass508.09
IUPAC NameN-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)OCOC2
InChIInChI=1S/C23H19F3N2O6S/c24-23(25,26)19-7-4-8-21(11-19)35(31,32)27(12-16-5-2-1-3-6-16)13-17-9-20(28(29)30)10-18-14-33-15-34-22(17)18/h1-11H,12-15H2
InChIKeyPRUCLAQDOOYFAM-UHFFFAOYSA-N
XLogP4.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.87
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-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
N-benzyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30232596
5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
CID 4833323
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-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3184229

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2454851) is N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc2c(c(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)OCOC2.
What is the InChIKey of N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PRUCLAQDOOYFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6S/c24-23(25,26)19-7-4-8-21(11-19)35(31,32)27(12-16-5-2-1-3-6-16)13-17-9-20(28(29)30)10-18-14-33-15-34-22(17)18/h1-11H,12-15H2.
What are the key properties of N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2454851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).