4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine

C15H26F6N3O6S3- — CID 89234034

IUPAC4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine
SMILESCC(C)N(C(C)C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(C)S(=O)[O-])CC1
InChIInChI=1S/C15H27F6N3O6S3/c1-10(2)24(11(3)4)12-6-8-23(9-7-12)33(29,30)15(20,21)13(16,17)14(18,19)32(27,28)22(5)31(25)26/h10-12H,6-9H2,1-5H3,(H,25,26)/p-1
InChIKeyFXJNTEJSLSCNOA-UHFFFAOYSA-M
MW554.58 g/mol
LogP1.78
Rot. Bonds10

About 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine

4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine (PubChem CID 89234034) has the molecular formula C15H26F6N3O6S3- and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine
PubChem CID89234034
Molecular FormulaC15H26F6N3O6S3-
Molecular Weight554.58 g/mol
Exact Mass554.09
IUPAC Name4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine
SMILESCC(C)N(C(C)C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(C)S(=O)[O-])CC1
InChIInChI=1S/C15H27F6N3O6S3/c1-10(2)24(11(3)4)12-6-8-23(9-7-12)33(29,30)15(20,21)13(16,17)14(18,19)32(27,28)22(5)31(25)26/h10-12H,6-9H2,1-5H3,(H,25,26)/p-1
InChIKeyFXJNTEJSLSCNOA-UHFFFAOYSA-M
XLogP1.78
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine?
The IUPAC name of 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine (CID 89234034) is 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine.
What is the SMILES notation for 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine?
The canonical SMILES for 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine is CC(C)N(C(C)C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N(C)S(=O)[O-])CC1.
What is the InChIKey of 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine?
The InChIKey is FXJNTEJSLSCNOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27F6N3O6S3/c1-10(2)24(11(3)4)12-6-8-23(9-7-12)33(29,30)15(20,21)13(16,17)14(18,19)32(27,28)22(5)31(25)26/h10-12H,6-9H2,1-5H3,(H,25,26)/p-1.
What are the key properties of 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine?
4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine has a molecular weight of 554.58 g/mol, XLogP of 1.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]-1-[1,1,2,2,3,3-hexafluoro-3-[methyl(sulfinato)sulfamoyl]propyl]sulfonylpiperidine is sourced from PubChem (CID 89234034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).