N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide

C15H12FNO5S — CID 858779

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2
InChIInChI=1S/C15H12FNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3
InChIKeyXJYBIMIPKJZESP-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.56
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide (PubChem CID 858779) has the molecular formula C15H12FNO5S and a molecular weight of 337.33 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide
PubChem CID858779
Molecular FormulaC15H12FNO5S
Molecular Weight337.33 g/mol
Exact Mass337.04
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2
InChIInChI=1S/C15H12FNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3
InChIKeyXJYBIMIPKJZESP-UHFFFAOYSA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one
CID 120000
6-(2-Fluorophenyl)-1,3-dioxolo(4,5-g)quinolin-8(5H)-one
CID 375860
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
2-{[(4-Fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid
CID 1239984
N-(7-Acetyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methylbenzenesulfonamide
CID 1263107
6-(3-Methoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373169
6-(3-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 375861
(2E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5878033
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid (6-acetyl-benzo[1,3]dioxol-5-yl)-amide
CID 648127
Benzene-1,4-disulfonic acid 1-[(6-acetyl-benzo[1,3]dioxol-5-yl)-amide] 4-diethylamide
CID 654034
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide (CID 858779) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide?
The InChIKey is XJYBIMIPKJZESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide has a molecular weight of 337.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 858779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).