N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide

C21H32F3N3O2S — CID 70696191

IUPACN-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-30(28,29)25-20-7-5-17(6-8-20)9-10-26-11-13-27(14-12-26)16-18-3-2-4-19(15-18)21(22,23)24/h2-4,15,17,20,25H,5-14,16H2,1H3
InChIKeyTWTKUCSHDGYPHU-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.32
Rot. Bonds7

About N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide

N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (PubChem CID 70696191) has the molecular formula C21H32F3N3O2S and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
PubChem CID70696191
Molecular FormulaC21H32F3N3O2S
Molecular Weight447.57 g/mol
Exact Mass447.22
IUPAC NameN-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H32F3N3O2S/c1-30(28,29)25-20-7-5-17(6-8-20)9-10-26-11-13-27(14-12-26)16-18-3-2-4-19(15-18)21(22,23)24/h2-4,15,17,20,25H,5-14,16H2,1H3
InChIKeyTWTKUCSHDGYPHU-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide (CID 70696191) is N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
The InChIKey is TWTKUCSHDGYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O2S/c1-30(28,29)25-20-7-5-17(6-8-20)9-10-26-11-13-27(14-12-26)16-18-3-2-4-19(15-18)21(22,23)24/h2-4,15,17,20,25H,5-14,16H2,1H3.
What are the key properties of N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide?
N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide has a molecular weight of 447.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 70696191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).