4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C19H13F2NO4S — CID 23451051

IUPAC4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(F)c2)OCO3)cc1
InChIInChI=1S/C19H13F2NO4S/c20-16-6-3-12(7-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24)
InChIKeyYIZGMSVBYJUXLT-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.67
Rot. Bonds3

About 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451051) has the molecular formula C19H13F2NO4S and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451051
Molecular FormulaC19H13F2NO4S
Molecular Weight389.38 g/mol
Exact Mass389.05
IUPAC Name4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(F)c2)OCO3)cc1
InChIInChI=1S/C19H13F2NO4S/c20-16-6-3-12(7-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24)
InChIKeyYIZGMSVBYJUXLT-UHFFFAOYSA-N
XLogP3.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
2''-Benzo[1,3]dioxol-5-yl-4'',5''-difluoro-biphenyl-4-sulfonic acid amide
CID 10524370
4-(1,3-Benzodioxol-5-yl)benzenesulfonamide
CID 127025295
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
5-[4,5-Difluoro-2-[4-(methylsulfonyl)phenyl]phenyl]-1,3-benzodioxole
CID 10500466
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
4-(2-Benzo[1,3]dioxol-5-yl-cyclopent-1-enyl)-benzenesulfonamide
CID 10665073
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10761664
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4,5-difluorophenyl]benzenesulfonamide
CID 10787338
4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonamide
CID 11337592

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451051) is 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(F)c2)OCO3)cc1.
What is the InChIKey of 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is YIZGMSVBYJUXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO4S/c20-16-6-3-12(7-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24).
What are the key properties of 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 389.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).