N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid

C16H31F3N4O5S — CID 163335907

IUPACN-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCN(CCC(=O)N1CCNCC1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H30N4O3S.C2HF3O2/c1-4-16(5-2)12-13-18(22(3,20)21)9-6-14(19)17-10-7-15-8-11-17;3-2(4,5)1(6)7/h15H,4-13H2,1-3H3;(H,6,7)
InChIKeyRNEGPXGTJIREPY-UHFFFAOYSA-N
MW448.51 g/mol
LogP0.05
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 163335907) has the molecular formula C16H31F3N4O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID163335907
Molecular FormulaC16H31F3N4O5S
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCN(CCC(=O)N1CCNCC1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H30N4O3S.C2HF3O2/c1-4-16(5-2)12-13-18(22(3,20)21)9-6-14(19)17-10-7-15-8-11-17;3-2(4,5)1(6)7/h15H,4-13H2,1-3H3;(H,6,7)
InChIKeyRNEGPXGTJIREPY-UHFFFAOYSA-N
XLogP0.05
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[ethyl(2,2,2-trifluoroethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085623
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056690
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid (CID 163335907) is N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid is CCN(CC)CCN(CCC(=O)N1CCNCC1)S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNEGPXGTJIREPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S.C2HF3O2/c1-4-16(5-2)12-13-18(22(3,20)21)9-6-14(19)17-10-7-15-8-11-17;3-2(4,5)1(6)7/h15H,4-13H2,1-3H3;(H,6,7).
What are the key properties of N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163335907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).