N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

C16H21F17N4O2S — CID 162396597

IUPACN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESCCN(CCNCCNCCN)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F17N4O2S/c1-2-37(8-7-36-6-5-35-4-3-34)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35-36H,2-8,34H2,1H3
InChIKeyUEAOHPCSUVZDJQ-UHFFFAOYSA-N
MW656.40 g/mol
LogP3.74
Rot. Bonds17

About N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (PubChem CID 162396597) has the molecular formula C16H21F17N4O2S and a molecular weight of 656.40 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
PubChem CID162396597
Molecular FormulaC16H21F17N4O2S
Molecular Weight656.40 g/mol
Exact Mass656.11
IUPAC NameN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESCCN(CCNCCNCCN)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F17N4O2S/c1-2-37(8-7-36-6-5-35-4-3-34)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35-36H,2-8,34H2,1H3
InChIKeyUEAOHPCSUVZDJQ-UHFFFAOYSA-N
XLogP3.74
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (CID 162396597) is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is CCN(CCNCCNCCN)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The InChIKey is UEAOHPCSUVZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F17N4O2S/c1-2-37(8-7-36-6-5-35-4-3-34)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35-36H,2-8,34H2,1H3.
What are the key properties of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide has a molecular weight of 656.40 g/mol, XLogP of 3.74, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 162396597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).