N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide

C15H11F3N2O6S — CID 57404654

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O6S/c16-15(17,18)11-3-2-10(6-12(11)20(21)22)27(23,24)19-7-9-1-4-13-14(5-9)26-8-25-13/h1-6,19H,7-8H2
InChIKeyGGWRLJVOAVOSHQ-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57404654) has the molecular formula C15H11F3N2O6S and a molecular weight of 404.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57404654
Molecular FormulaC15H11F3N2O6S
Molecular Weight404.32 g/mol
Exact Mass404.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O6S/c16-15(17,18)11-3-2-10(6-12(11)20(21)22)27(23,24)19-7-9-1-4-13-14(5-9)26-8-25-13/h1-6,19H,7-8H2
InChIKeyGGWRLJVOAVOSHQ-UHFFFAOYSA-N
XLogP2.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.82
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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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67976172
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4169422
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 57404654) is N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GGWRLJVOAVOSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O6S/c16-15(17,18)11-3-2-10(6-12(11)20(21)22)27(23,24)19-7-9-1-4-13-14(5-9)26-8-25-13/h1-6,19H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 404.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57404654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).