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

C12H23ClF3N3O3S — CID 120778499

IUPAC1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC1CCOC1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-4-2-16-3-5-18)7-17-22(19,20)9-10-1-6-21-8-10;/h10-11,16-17H,1-9H2;1H
InChIKeyCRQOLZXGUGUBCI-UHFFFAOYSA-N
MW381.85 g/mol
LogP0.20
Rot. Bonds6

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

1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride (PubChem CID 120778499) has the molecular formula C12H23ClF3N3O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound Name1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
PubChem CID120778499
Molecular FormulaC12H23ClF3N3O3S
Molecular Weight381.85 g/mol
Exact Mass381.11
IUPAC Name1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC1CCOC1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-4-2-16-3-5-18)7-17-22(19,20)9-10-1-6-21-8-10;/h10-11,16-17H,1-9H2;1H
InChIKeyCRQOLZXGUGUBCI-UHFFFAOYSA-N
XLogP0.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The IUPAC name of 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride (CID 120778499) is 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The canonical SMILES for 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride is Cl.O=S(=O)(CC1CCOC1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
The InChIKey is CRQOLZXGUGUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-4-2-16-3-5-18)7-17-22(19,20)9-10-1-6-21-8-10;/h10-11,16-17H,1-9H2;1H.
What are the key properties of 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride?
1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride has a molecular weight of 381.85 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 120778499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).