N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide

C13H27F2N3O2S — CID 121274627

IUPACN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O
InChIInChI=1S/C13H27F2N3O2S/c1-5-17(21(4,19)20)9-12-8-16(10-13(14)15)6-7-18(12)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyNMLVUHKMAHJDKU-UHFFFAOYSA-N
MW327.44 g/mol
LogP0.93
Rot. Bonds7

About N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide

N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide (PubChem CID 121274627) has the molecular formula C13H27F2N3O2S and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide
PubChem CID121274627
Molecular FormulaC13H27F2N3O2S
Molecular Weight327.44 g/mol
Exact Mass327.18
IUPAC NameN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O
InChIInChI=1S/C13H27F2N3O2S/c1-5-17(21(4,19)20)9-12-8-16(10-13(14)15)6-7-18(12)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyNMLVUHKMAHJDKU-UHFFFAOYSA-N
XLogP0.93
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Propylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 49719424
1-Methylsulfonyl-4-pentan-3-ylpiperazine
CID 130370553
1-(Butylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 49719433
1-(3-Azidopropyl)-1,4-dimethylpiperazin-1-ium;trifluoromethanesulfonate
CID 12966913
1-Tert-butyl-4-(trifluoromethylsulfonyl)piperazine
CID 21061568
1-Propan-2-ylsulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 49720692
N-[[1-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 69191416
N-tert-butyl-N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811662
N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811669
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 70811745
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70938622
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
CID 70939900

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide (CID 121274627) is N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide is CCN(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The InChIKey is NMLVUHKMAHJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2N3O2S/c1-5-17(21(4,19)20)9-12-8-16(10-13(14)15)6-7-18(12)11(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 327.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 121274627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).