3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole

C22H17F2NO2S2 — CID 175597794

IUPAC3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(SC(F)F)c3ccccc32)cc1
InChIInChI=1S/C22H17F2NO2S2/c1-15-11-13-17(14-12-15)29(26,27)25-19-10-6-5-9-18(19)21(28-22(23)24)20(25)16-7-3-2-4-8-16/h2-14,22H,1H3
InChIKeyPFTRYWQXUPYHDF-UHFFFAOYSA-N
MW429.51 g/mol
LogP6.17
Rot. Bonds5

About 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole

3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole (PubChem CID 175597794) has the molecular formula C22H17F2NO2S2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
PubChem CID175597794
Molecular FormulaC22H17F2NO2S2
Molecular Weight429.51 g/mol
Exact Mass429.07
IUPAC Name3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(SC(F)F)c3ccccc32)cc1
InChIInChI=1S/C22H17F2NO2S2/c1-15-11-13-17(14-12-15)29(26,27)25-19-10-6-5-9-18(19)21(28-22(23)24)20(25)16-7-3-2-4-8-16/h2-14,22H,1H3
InChIKeyPFTRYWQXUPYHDF-UHFFFAOYSA-N
XLogP6.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The IUPAC name of 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole (CID 175597794) is 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The canonical SMILES for 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(SC(F)F)c3ccccc32)cc1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The InChIKey is PFTRYWQXUPYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO2S2/c1-15-11-13-17(14-12-15)29(26,27)25-19-10-6-5-9-18(19)21(28-22(23)24)20(25)16-7-3-2-4-8-16/h2-14,22H,1H3.
What are the key properties of 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole?
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole has a molecular weight of 429.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole is sourced from PubChem (CID 175597794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).