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

C13H28FN3O2S — CID 87729038

IUPACN-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(C)C(C)N1CCN(CCF)CC1CNS(C)(=O)=O
InChIInChI=1S/C13H28FN3O2S/c1-11(2)12(3)17-8-7-16(6-5-14)10-13(17)9-15-20(4,18)19/h11-13,15H,5-10H2,1-4H3
InChIKeyCTPCHYCIHWOBRI-UHFFFAOYSA-N
MW309.45 g/mol
LogP0.54
Rot. Bonds7

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

N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 87729038) has the molecular formula C13H28FN3O2S and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
PubChem CID87729038
Molecular FormulaC13H28FN3O2S
Molecular Weight309.45 g/mol
Exact Mass309.19
IUPAC NameN-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(C)C(C)N1CCN(CCF)CC1CNS(C)(=O)=O
InChIInChI=1S/C13H28FN3O2S/c1-11(2)12(3)17-8-7-16(6-5-14)10-13(17)9-15-20(4,18)19/h11-13,15H,5-10H2,1-4H3
InChIKeyCTPCHYCIHWOBRI-UHFFFAOYSA-N
XLogP0.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide (CID 87729038) is N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide is CC(C)C(C)N1CCN(CCF)CC1CNS(C)(=O)=O.
What is the InChIKey of N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is CTPCHYCIHWOBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FN3O2S/c1-11(2)12(3)17-8-7-16(6-5-14)10-13(17)9-15-20(4,18)19/h11-13,15H,5-10H2,1-4H3.
What are the key properties of N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide?
N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 309.45 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-fluoroethyl)-1-(3-methylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 87729038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).