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

C18H37F2N3O2S — CID 89118219

IUPACN-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H37F2N3O2S/c1-14(17(2,3)4)22-10-9-21(13-16(19)20)11-15(22)12-23(18(5,6)7)26(8,24)25/h14-16H,9-13H2,1-8H3
InChIKeyMDOTTZOHMYMIIF-UHFFFAOYSA-N
MW397.58 g/mol
LogP2.73
Rot. Bonds6

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

N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 89118219) has the molecular formula C18H37F2N3O2S and a molecular weight of 397.58 g/mol. Its IUPAC name is N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID89118219
Molecular FormulaC18H37F2N3O2S
Molecular Weight397.58 g/mol
Exact Mass397.26
IUPAC NameN-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C18H37F2N3O2S/c1-14(17(2,3)4)22-10-9-21(13-16(19)20)11-15(22)12-23(18(5,6)7)26(8,24)25/h14-16H,9-13H2,1-8H3
InChIKeyMDOTTZOHMYMIIF-UHFFFAOYSA-N
XLogP2.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 52.73
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-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide (CID 89118219) is N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide is CC(N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is MDOTTZOHMYMIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F2N3O2S/c1-14(17(2,3)4)22-10-9-21(13-16(19)20)11-15(22)12-23(18(5,6)7)26(8,24)25/h14-16H,9-13H2,1-8H3.
What are the key properties of N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 397.58 g/mol, XLogP of 2.73, 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-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 89118219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).