1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole

C20H20F3N3O2S — CID 162664825

IUPAC1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CC(F)(F)F)CC3)cccc21
InChIInChI=1S/C20H20F3N3O2S/c21-20(22,23)15-24-11-13-25(14-12-24)18-7-4-8-19-17(18)9-10-26(19)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2
InChIKeyAIORBGLECYEESN-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.56
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole

1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole (PubChem CID 162664825) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
PubChem CID162664825
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CC(F)(F)F)CC3)cccc21
InChIInChI=1S/C20H20F3N3O2S/c21-20(22,23)15-24-11-13-25(14-12-24)18-7-4-8-19-17(18)9-10-26(19)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2
InChIKeyAIORBGLECYEESN-UHFFFAOYSA-N
XLogP3.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
1-(benzenesulfonyl)-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]indole
CID 10137681
1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole
CID 71502633
N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine
CID 134130920
N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 134131347
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
4-piperazin-1-yl-1-pyridin-3-ylsulfonylindole
CID 22015332
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole;dihydrochloride
CID 10183265
1-(4-nitrophenyl)sulfonyl-4-piperazin-1-ylindole;hydrochloride
CID 10137084
1-naphthalen-1-ylsulfonyl-4-piperazin-1-ylindole
CID 10113365

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole (CID 162664825) is 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CC(F)(F)F)CC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole?
The InChIKey is AIORBGLECYEESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c21-20(22,23)15-24-11-13-25(14-12-24)18-7-4-8-19-17(18)9-10-26(19)29(27,28)16-5-2-1-3-6-16/h1-10H,11-15H2.
What are the key properties of 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole has a molecular weight of 423.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole is sourced from PubChem (CID 162664825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).