N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide

C14H12FNO4S — CID 591049

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyXGKSLQWICNZZSI-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide (PubChem CID 591049) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
PubChem CID591049
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyXGKSLQWICNZZSI-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzo-1,3-dioxole-5-methylamine
CID 75799
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CID 1288666
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
CID 56642872
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604
N-Benzo[1,3]dioxol-5-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 656285

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide (CID 591049) is N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide?
The InChIKey is XGKSLQWICNZZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 591049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).