3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide

C13H20F9N3O6S3 — CID 118029362

IUPAC3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide
SMILESCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(C)N1CCC(F)(F)F
InChIInChI=1S/C13H20F9N3O6S3/c1-8-6-24(7-9(2)25(8)5-4-10(14,15)16)34(30,31)13(21,22)11(17,18)12(19,20)33(28,29)23-32(3,26)27/h8-9,23H,4-7H2,1-3H3
InChIKeyDKWFTEHYYUYYJO-UHFFFAOYSA-N
MW581.50 g/mol
LogP1.36
Rot. Bonds9

About 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide

3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide (PubChem CID 118029362) has the molecular formula C13H20F9N3O6S3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide
PubChem CID118029362
Molecular FormulaC13H20F9N3O6S3
Molecular Weight581.50 g/mol
Exact Mass581.04
IUPAC Name3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide
SMILESCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(C)N1CCC(F)(F)F
InChIInChI=1S/C13H20F9N3O6S3/c1-8-6-24(7-9(2)25(8)5-4-10(14,15)16)34(30,31)13(21,22)11(17,18)12(19,20)33(28,29)23-32(3,26)27/h8-9,23H,4-7H2,1-3H3
InChIKeyDKWFTEHYYUYYJO-UHFFFAOYSA-N
XLogP1.36
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide?
The IUPAC name of 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide (CID 118029362) is 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide is CC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(C)N1CCC(F)(F)F.
What is the InChIKey of 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide?
The InChIKey is DKWFTEHYYUYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F9N3O6S3/c1-8-6-24(7-9(2)25(8)5-4-10(14,15)16)34(30,31)13(21,22)11(17,18)12(19,20)33(28,29)23-32(3,26)27/h8-9,23H,4-7H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide?
3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide has a molecular weight of 581.50 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoro-N-methylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 118029362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).