4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide

C14H9F4NO4S — CID 90101734

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Cc2ccc3c(c2)OCO3)c(F)c1F
InChIInChI=1S/C14H9F4NO4S/c15-10-7(3-6-1-2-8-9(4-6)23-5-22-8)11(16)13(18)14(12(10)17)24(19,20)21/h1-2,4H,3,5H2,(H2,19,20,21)
InChIKeyBCJQGUSIDHTEHT-UHFFFAOYSA-N
MW363.29 g/mol
LogP2.21
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide

4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 90101734) has the molecular formula C14H9F4NO4S and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID90101734
Molecular FormulaC14H9F4NO4S
Molecular Weight363.29 g/mol
Exact Mass363.02
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Cc2ccc3c(c2)OCO3)c(F)c1F
InChIInChI=1S/C14H9F4NO4S/c15-10-7(3-6-1-2-8-9(4-6)23-5-22-8)11(16)13(18)14(12(10)17)24(19,20)21/h1-2,4H,3,5H2,(H2,19,20,21)
InChIKeyBCJQGUSIDHTEHT-UHFFFAOYSA-N
XLogP2.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
CID 166184902
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 21222641
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide (CID 90101734) is 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(Cc2ccc3c(c2)OCO3)c(F)c1F.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is BCJQGUSIDHTEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO4S/c15-10-7(3-6-1-2-8-9(4-6)23-5-22-8)11(16)13(18)14(12(10)17)24(19,20)21/h1-2,4H,3,5H2,(H2,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide?
4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 363.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 90101734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).