5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole

C23H18F3NO6S2 — CID 56969398

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
SMILESO=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h1-8,13-14H,9-12H2
InChIKeyKIELLDQVAUEQRU-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.06
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole (PubChem CID 56969398) has the molecular formula C23H18F3NO6S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
PubChem CID56969398
Molecular FormulaC23H18F3NO6S2
Molecular Weight525.53 g/mol
Exact Mass525.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
SMILESO=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h1-8,13-14H,9-12H2
InChIKeyKIELLDQVAUEQRU-UHFFFAOYSA-N
XLogP4.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-propan-2-ylsulfonyl-2,3-dihydroindole
CID 56968947
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methoxy-2,3-dihydroindole
CID 56800307
2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonyl-2,3-dihydroindole;2,3-dihydro-1H-indene;methanesulfonyl chloride;bis(1-methylsulfonyl-2,3-dihydroindole);trichloroalumane
CID 160585756
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2,3-dihydroindole
CID 46807431
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 55353950
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 23800625
N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148581
2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
CID 56969169
1-(2-chlorophenyl)sulfonyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 47784424
N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43955894
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole (CID 56969398) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole is O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole?
The InChIKey is KIELLDQVAUEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6S2/c24-23(25,26)18-3-1-2-4-22(18)35(30,31)27-10-9-15-13-16(5-7-19(15)27)34(28,29)17-6-8-20-21(14-17)33-12-11-32-20/h1-8,13-14H,9-12H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole has a molecular weight of 525.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 56969398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).