6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

C22H13F6NO3S — CID 155530797

IUPAC6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C22H13F6NO3S/c23-17-8-15(9-18(12-17)32-21(24)25)14-5-4-13-6-7-29(20(13)10-14)33(30,31)19-3-1-2-16(11-19)22(26,27)28/h1-12,21H
InChIKeyUJLXPVPMEGKJAL-UHFFFAOYSA-N
MW485.41 g/mol
LogP6.30
Rot. Bonds5

About 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 155530797) has the molecular formula C22H13F6NO3S and a molecular weight of 485.41 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID155530797
Molecular FormulaC22H13F6NO3S
Molecular Weight485.41 g/mol
Exact Mass485.05
IUPAC Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C22H13F6NO3S/c23-17-8-15(9-18(12-17)32-21(24)25)14-5-4-13-6-7-29(20(13)10-14)33(30,31)19-3-1-2-16(11-19)22(26,27)28/h1-12,21H
InChIKeyUJLXPVPMEGKJAL-UHFFFAOYSA-N
XLogP6.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 145207583
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
CID 155021174
2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 139035058
[(2R)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 175398731
N-[6-[3-(difluoromethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166453030
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid
CID 146297742
2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide
CID 146297878
1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 167286216

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (CID 155530797) is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is O=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is UJLXPVPMEGKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO3S/c23-17-8-15(9-18(12-17)32-21(24)25)14-5-4-13-6-7-29(20(13)10-14)33(30,31)19-3-1-2-16(11-19)22(26,27)28/h1-12,21H.
What are the key properties of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 485.41 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 155530797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).