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

C13H26F3N3O2S — CID 69191416

IUPACN-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(C)C(C)N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O
InChIInChI=1S/C13H26F3N3O2S/c1-10(2)11(3)19-6-5-18(9-13(14,15)16)8-12(19)7-17-22(4,20)21/h10-12,17H,5-9H2,1-4H3
InChIKeyYANOCKLXXJBTNT-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.13
Rot. Bonds6

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

N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 69191416) has the molecular formula C13H26F3N3O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID69191416
Molecular FormulaC13H26F3N3O2S
Molecular Weight345.43 g/mol
Exact Mass345.17
IUPAC NameN-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(C)C(C)N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O
InChIInChI=1S/C13H26F3N3O2S/c1-10(2)11(3)19-6-5-18(9-13(14,15)16)8-12(19)7-17-22(4,20)21/h10-12,17H,5-9H2,1-4H3
InChIKeyYANOCKLXXJBTNT-UHFFFAOYSA-N
XLogP1.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (CID 69191416) is N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is CC(C)C(C)N1CCN(CC(F)(F)F)CC1CNS(C)(=O)=O.
What is the InChIKey of N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is YANOCKLXXJBTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O2S/c1-10(2)11(3)19-6-5-18(9-13(14,15)16)8-12(19)7-17-22(4,20)21/h10-12,17H,5-9H2,1-4H3.
What are the key properties of N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 345.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 69191416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).