2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C11H21ClF3N3O3S — CID 120811992

IUPAC2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(C(=O)NCC(N1CCNCC1)C(F)(F)F)S(C)(=O)=O.Cl
InChIInChI=1S/C11H20F3N3O3S.ClH/c1-8(21(2,19)20)10(18)16-7-9(11(12,13)14)17-5-3-15-4-6-17;/h8-9,15H,3-7H2,1-2H3,(H,16,18);1H
InChIKeyHYQXPHFYYOAHRJ-UHFFFAOYSA-N
MW367.82 g/mol
LogP-0.21
Rot. Bonds5

About 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120811992) has the molecular formula C11H21ClF3N3O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120811992
Molecular FormulaC11H21ClF3N3O3S
Molecular Weight367.82 g/mol
Exact Mass367.09
IUPAC Name2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCC(C(=O)NCC(N1CCNCC1)C(F)(F)F)S(C)(=O)=O.Cl
InChIInChI=1S/C11H20F3N3O3S.ClH/c1-8(21(2,19)20)10(18)16-7-9(11(12,13)14)17-5-3-15-4-6-17;/h8-9,15H,3-7H2,1-2H3,(H,16,18);1H
InChIKeyHYQXPHFYYOAHRJ-UHFFFAOYSA-N
XLogP-0.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120811992) is 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is CC(C(=O)NCC(N1CCNCC1)C(F)(F)F)S(C)(=O)=O.Cl.
What is the InChIKey of 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is HYQXPHFYYOAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3S.ClH/c1-8(21(2,19)20)10(18)16-7-9(11(12,13)14)17-5-3-15-4-6-17;/h8-9,15H,3-7H2,1-2H3,(H,16,18);1H.
What are the key properties of 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 367.82 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120811992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).