N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide

C16H33F2N3O2S — CID 89118451

IUPACN-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C16H33F2N3O2S/c1-7-13(2)20-9-8-19(12-15(17)18)10-14(20)11-21(16(3,4)5)24(6,22)23/h13-15H,7-12H2,1-6H3
InChIKeyCSGMYHFCLWRVBM-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.10
Rot. Bonds7

About N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide

N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide (PubChem CID 89118451) has the molecular formula C16H33F2N3O2S and a molecular weight of 369.52 g/mol. Its IUPAC name is N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
PubChem CID89118451
Molecular FormulaC16H33F2N3O2S
Molecular Weight369.52 g/mol
Exact Mass369.23
IUPAC NameN-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C16H33F2N3O2S/c1-7-13(2)20-9-8-19(12-15(17)18)10-14(20)11-21(16(3,4)5)24(6,22)23/h13-15H,7-12H2,1-6H3
InChIKeyCSGMYHFCLWRVBM-UHFFFAOYSA-N
XLogP2.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The IUPAC name of N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide (CID 89118451) is N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide.
What is the SMILES notation for N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The canonical SMILES for N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide is CCC(C)N1CCN(CC(F)F)CC1CN(C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
The InChIKey is CSGMYHFCLWRVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2N3O2S/c1-7-13(2)20-9-8-19(12-15(17)18)10-14(20)11-21(16(3,4)5)24(6,22)23/h13-15H,7-12H2,1-6H3.
What are the key properties of N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide?
N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide has a molecular weight of 369.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 89118451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).