1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride

C13H25ClF3N3O3S — CID 120778363

IUPAC1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC1CCCCO1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3O3S.ClH/c14-13(15,16)12(19-6-4-17-5-7-19)9-18-23(20,21)10-11-3-1-2-8-22-11;/h11-12,17-18H,1-10H2;1H
InChIKeyQVDFPJMROREJQB-UHFFFAOYSA-N
MW395.88 g/mol
LogP0.73
Rot. Bonds6

About 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride

1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride (PubChem CID 120778363) has the molecular formula C13H25ClF3N3O3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound Name1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
PubChem CID120778363
Molecular FormulaC13H25ClF3N3O3S
Molecular Weight395.88 g/mol
Exact Mass395.13
IUPAC Name1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC1CCCCO1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H24F3N3O3S.ClH/c14-13(15,16)12(19-6-4-17-5-7-19)9-18-23(20,21)10-11-3-1-2-8-22-11;/h11-12,17-18H,1-10H2;1H
InChIKeyQVDFPJMROREJQB-UHFFFAOYSA-N
XLogP0.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The IUPAC name of 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride (CID 120778363) is 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The canonical SMILES for 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride is Cl.O=S(=O)(CC1CCCCO1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The InChIKey is QVDFPJMROREJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O3S.ClH/c14-13(15,16)12(19-6-4-17-5-7-19)9-18-23(20,21)10-11-3-1-2-8-22-11;/h11-12,17-18H,1-10H2;1H.
What are the key properties of 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride has a molecular weight of 395.88 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 120778363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).