N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide

C9H11F9N2O3S — CID 131740800

IUPACN-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide
SMILESCCC(=O)NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9N2O3S/c1-2-5(21)19-3-4-20-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-4H2,1H3,(H,19,21)
InChIKeyINQBTWZISDGAPK-UHFFFAOYSA-N
MW398.25 g/mol
LogP1.86
Rot. Bonds8

About N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide

N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide (PubChem CID 131740800) has the molecular formula C9H11F9N2O3S and a molecular weight of 398.25 g/mol. Its IUPAC name is N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide
PubChem CID131740800
Molecular FormulaC9H11F9N2O3S
Molecular Weight398.25 g/mol
Exact Mass398.03
IUPAC NameN-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide
SMILESCCC(=O)NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9N2O3S/c1-2-5(21)19-3-4-20-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-4H2,1H3,(H,19,21)
InChIKeyINQBTWZISDGAPK-UHFFFAOYSA-N
XLogP1.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 51.86
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide?
The IUPAC name of N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide (CID 131740800) is N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide.
What is the SMILES notation for N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide?
The canonical SMILES for N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide is CCC(=O)NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide?
The InChIKey is INQBTWZISDGAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9N2O3S/c1-2-5(21)19-3-4-20-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-4H2,1H3,(H,19,21).
What are the key properties of N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide?
N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide has a molecular weight of 398.25 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl]propanamide is sourced from PubChem (CID 131740800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).