2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride

C11H23ClF3N3O3S — CID 120778361

IUPAC2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C11H22F3N3O3S.ClH/c1-2-20-7-8-21(18,19)16-9-10(11(12,13)14)17-5-3-15-4-6-17;/h10,15-16H,2-9H2,1H3;1H
InChIKeyPTQKGLVDWOVJRJ-UHFFFAOYSA-N
MW369.84 g/mol
LogP0.20
Rot. Bonds8

About 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride

2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride (PubChem CID 120778361) has the molecular formula C11H23ClF3N3O3S and a molecular weight of 369.84 g/mol. Its IUPAC name is 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride
PubChem CID120778361
Molecular FormulaC11H23ClF3N3O3S
Molecular Weight369.84 g/mol
Exact Mass369.11
IUPAC Name2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride
SMILESCCOCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C11H22F3N3O3S.ClH/c1-2-20-7-8-21(18,19)16-9-10(11(12,13)14)17-5-3-15-4-6-17;/h10,15-16H,2-9H2,1H3;1H
InChIKeyPTQKGLVDWOVJRJ-UHFFFAOYSA-N
XLogP0.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride?
The IUPAC name of 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride (CID 120778361) is 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride.
What is the SMILES notation for 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride?
The canonical SMILES for 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride is CCOCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride?
The InChIKey is PTQKGLVDWOVJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O3S.ClH/c1-2-20-7-8-21(18,19)16-9-10(11(12,13)14)17-5-3-15-4-6-17;/h10,15-16H,2-9H2,1H3;1H.
What are the key properties of 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride?
2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride has a molecular weight of 369.84 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)ethanesulfonamide;hydrochloride is sourced from PubChem (CID 120778361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).