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

C18H38FN3O2S — CID 89118220

IUPACN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CCF)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H38FN3O2S/c1-15(17(2,3)4)21-12-11-20(10-9-19)13-16(21)14-22(18(5,6)7)25(8,23)24/h15-16H,9-14H2,1-8H3
InChIKeyCODCFTWVJJLSOT-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.44
Rot. Bonds6

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

N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 89118220) has the molecular formula C18H38FN3O2S and a molecular weight of 379.59 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID89118220
Molecular FormulaC18H38FN3O2S
Molecular Weight379.59 g/mol
Exact Mass379.27
IUPAC NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CCF)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H38FN3O2S/c1-15(17(2,3)4)21-12-11-20(10-9-19)13-16(21)14-22(18(5,6)7)25(8,23)24/h15-16H,9-14H2,1-8H3
InChIKeyCODCFTWVJJLSOT-UHFFFAOYSA-N
XLogP2.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide (CID 89118220) is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is CC(N1CCN(CCF)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is CODCFTWVJJLSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38FN3O2S/c1-15(17(2,3)4)21-12-11-20(10-9-19)13-16(21)14-22(18(5,6)7)25(8,23)24/h15-16H,9-14H2,1-8H3.
What are the key properties of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 379.59 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 89118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).