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

C12H22F3N3O3S — CID 120876974

IUPACN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide
SMILESO=S(=O)(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H22F3N3O3S/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
InChIKeyIXXIEERFDRFHQW-UHFFFAOYSA-N
MW345.39 g/mol
LogP-0.08
Rot. Bonds5

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

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide (PubChem CID 120876974) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide
PubChem CID120876974
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide
SMILESO=S(=O)(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H22F3N3O3S/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
InChIKeyIXXIEERFDRFHQW-UHFFFAOYSA-N
XLogP-0.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 5-0.08
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?
The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide (CID 120876974) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide is 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?
The InChIKey is IXXIEERFDRFHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/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.
What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide?
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide has a molecular weight of 345.39 g/mol, XLogP of -0.08, 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 is sourced from PubChem (CID 120876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).