N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride

C12H23ClF3N3O3S — CID 120876973

IUPACN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-5-3-16-4-6-18)8-17-22(19,20)10-2-1-7-21-9-10;/h10-11,16-17H,1-9H2;1H
InChIKeyPNMDUUXQYDXQBT-UHFFFAOYSA-N
MW381.85 g/mol
LogP0.34
Rot. Bonds5

About N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride (PubChem CID 120876973) has the molecular formula C12H23ClF3N3O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride
PubChem CID120876973
Molecular FormulaC12H23ClF3N3O3S
Molecular Weight381.85 g/mol
Exact Mass381.11
IUPAC NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-5-3-16-4-6-18)8-17-22(19,20)10-2-1-7-21-9-10;/h10-11,16-17H,1-9H2;1H
InChIKeyPNMDUUXQYDXQBT-UHFFFAOYSA-N
XLogP0.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride?
The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride (CID 120876973) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride?
The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride is Cl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1.
What is the InChIKey of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride?
The InChIKey is PNMDUUXQYDXQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S.ClH/c13-12(14,15)11(18-5-3-16-4-6-18)8-17-22(19,20)10-2-1-7-21-9-10;/h10-11,16-17H,1-9H2;1H.
What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride?
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride has a molecular weight of 381.85 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride is sourced from PubChem (CID 120876973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).