3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide

C12H15F13N2O2S — CID 102598504

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
SMILESCNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F13N2O2S/c1-26-4-2-5-27-30(28,29)6-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26-27H,2-6H2,1H3
InChIKeyATVLXKVTLCASLQ-UHFFFAOYSA-N
MW498.31 g/mol
LogP3.64
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide (PubChem CID 102598504) has the molecular formula C12H15F13N2O2S and a molecular weight of 498.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
PubChem CID102598504
Molecular FormulaC12H15F13N2O2S
Molecular Weight498.31 g/mol
Exact Mass498.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
SMILESCNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F13N2O2S/c1-26-4-2-5-27-30(28,29)6-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26-27H,2-6H2,1H3
InChIKeyATVLXKVTLCASLQ-UHFFFAOYSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide with MolForge

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Related Compounds

1-Octanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
CID 83421
N-(3-(Dimethylamino)propyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octane-1-sulfonamide
CID 89927646
(3-(((Heptadecafluorooctyl)sulphonyl)amino)propyl)trimethylammonium iodide
CID 84096
1-Heptanesulfonamide, N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-
CID 105446
1-Pentanesulfonamide, N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
CID 110559
1-Hexanesulfonamide, N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 111913
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)propyl-trimethylazanium
CID 84097
1-Octanesulfonamide, N-3-(dimethyloxidoamino)propyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
CID 138394285
1-Propanaminium, N,N,N-trimethyl-3-[[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl]amino]-, iodide (1:1)
CID 105450
N-(3-aminopropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 20436299
N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
CID 49869204
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
CID 88708330

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide (CID 102598504) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide is CNCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide?
The InChIKey is ATVLXKVTLCASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F13N2O2S/c1-26-4-2-5-27-30(28,29)6-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26-27H,2-6H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide has a molecular weight of 498.31 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide is sourced from PubChem (CID 102598504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).