6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole

C20H17ClF5N3O2S — CID 118654370

IUPAC6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1ccccc1C(F)(F)F)n1cc(C(F)F)c2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C20H17ClF5N3O2S/c21-12-9-15(28-7-5-27-6-8-28)18-13(19(22)23)11-29(16(18)10-12)32(30,31)17-4-2-1-3-14(17)20(24,25)26/h1-4,9-11,19,27H,5-8H2
InChIKeyMOJIISCFOGPCPE-UHFFFAOYSA-N
MW493.89 g/mol
LogP4.90
Rot. Bonds4

About 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole

6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 118654370) has the molecular formula C20H17ClF5N3O2S and a molecular weight of 493.89 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID118654370
Molecular FormulaC20H17ClF5N3O2S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC Name6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1ccccc1C(F)(F)F)n1cc(C(F)F)c2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C20H17ClF5N3O2S/c21-12-9-15(28-7-5-27-6-8-28)18-13(19(22)23)11-29(16(18)10-12)32(30,31)17-4-2-1-3-14(17)20(24,25)26/h1-4,9-11,19,27H,5-8H2
InChIKeyMOJIISCFOGPCPE-UHFFFAOYSA-N
XLogP4.90
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole (CID 118654370) is 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole is O=S(=O)(c1ccccc1C(F)(F)F)n1cc(C(F)F)c2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is MOJIISCFOGPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N3O2S/c21-12-9-15(28-7-5-27-6-8-28)18-13(19(22)23)11-29(16(18)10-12)32(30,31)17-4-2-1-3-14(17)20(24,25)26/h1-4,9-11,19,27H,5-8H2.
What are the key properties of 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole?
6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 493.89 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 118654370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).