N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide

C14H28F3N3O2S — CID 70811729

IUPACN-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H28F3N3O2S/c1-11(13(2,3)4)20-7-6-19(10-14(15,16)17)9-12(20)8-18-23(5,21)22/h11-12,18H,6-10H2,1-5H3
InChIKeyYXWJZVVRUAEZQM-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.52
Rot. Bonds5

About N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide

N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 70811729) has the molecular formula C14H28F3N3O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID70811729
Molecular FormulaC14H28F3N3O2S
Molecular Weight359.46 g/mol
Exact Mass359.19
IUPAC NameN-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H28F3N3O2S/c1-11(13(2,3)4)20-7-6-19(10-14(15,16)17)9-12(20)8-18-23(5,21)22/h11-12,18H,6-10H2,1-5H3
InChIKeyYXWJZVVRUAEZQM-UHFFFAOYSA-N
XLogP1.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

[(2S)-1-(diethylamino)-3,3-dimethylbutan-2-yl]azanium;trifluoromethanesulfonate
CID 176437209
N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 58821834
N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 69191416
N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811669
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70938622
N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
CID 87729038
N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
CID 89118219
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]methanesulfonamide
CID 118241722
N-[[4-(2-fluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]methanesulfonamide
CID 118241771
N-[[5-(dimethylamino)-4,4-difluoropiperidin-3-yl]methyl]methanesulfonamide
CID 139343709
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 43251278
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 43252302

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (CID 70811729) is N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is CC(N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is YXWJZVVRUAEZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O2S/c1-11(13(2,3)4)20-7-6-19(10-14(15,16)17)9-12(20)8-18-23(5,21)22/h11-12,18H,6-10H2,1-5H3.
What are the key properties of N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 359.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).