1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide

C13H15F13N2O3S — CID 58855448

IUPAC1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide
SMILESO=S(=O)(NCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F13N2O3S/c14-8(15,7-9(16,17)12(22,23)24)10(18,19)11(20,21)13(25,26)32(29,30)27-1-2-28-3-5-31-6-4-28/h27H,1-7H2
InChIKeyQUVUPFGCTJYMGT-UHFFFAOYSA-N
MW526.32 g/mol
LogP3.32
Rot. Bonds10

About 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide

1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide (PubChem CID 58855448) has the molecular formula C13H15F13N2O3S and a molecular weight of 526.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide
PubChem CID58855448
Molecular FormulaC13H15F13N2O3S
Molecular Weight526.32 g/mol
Exact Mass526.06
IUPAC Name1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide
SMILESO=S(=O)(NCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F13N2O3S/c14-8(15,7-9(16,17)12(22,23)24)10(18,19)11(20,21)13(25,26)32(29,30)27-1-2-28-3-5-31-6-4-28/h27H,1-7H2
InChIKeyQUVUPFGCTJYMGT-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide (CID 58855448) is 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide is O=S(=O)(NCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide?
The InChIKey is QUVUPFGCTJYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F13N2O3S/c14-8(15,7-9(16,17)12(22,23)24)10(18,19)11(20,21)13(25,26)32(29,30)27-1-2-28-3-5-31-6-4-28/h27H,1-7H2.
What are the key properties of 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide?
1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide has a molecular weight of 526.32 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,6,6,7,7,7-tridecafluoro-N-(2-morpholin-4-ylethyl)heptane-1-sulfonamide is sourced from PubChem (CID 58855448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).