4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C21H12F7NO4S — CID 23450996

IUPAC4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C21H12F7NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31)
InChIKeyFGMQRBCRRLCPJW-UHFFFAOYSA-N
MW507.38 g/mol
LogP5.57
Rot. Bonds3

About 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23450996) has the molecular formula C21H12F7NO4S and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23450996
Molecular FormulaC21H12F7NO4S
Molecular Weight507.38 g/mol
Exact Mass507.04
IUPAC Name4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C21H12F7NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31)
InChIKeyFGMQRBCRRLCPJW-UHFFFAOYSA-N
XLogP5.57
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide with MolForge

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Related Compounds

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-[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
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
5-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
CID 44394061
4-[2-(1,3-Benzodioxol-5-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394065
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394156

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23450996) is 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is FGMQRBCRRLCPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31).
What are the key properties of 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 507.38 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23450996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).