1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H26FN5O3S — CID 168714847

IUPAC1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCNCCNCCNCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H26FN5O3S/c13-22(20,21)11-9-12(19)18(10-11)8-7-17-6-5-16-4-3-15-2-1-14/h11,15-17H,1-10,14H2
InChIKeyKBQQIOVPRNSSRY-UHFFFAOYSA-N
MW339.44 g/mol
LogP-2.39
Rot. Bonds12

About 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714847) has the molecular formula C12H26FN5O3S and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714847
Molecular FormulaC12H26FN5O3S
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCNCCNCCNCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H26FN5O3S/c13-22(20,21)11-9-12(19)18(10-11)8-7-17-6-5-16-4-3-15-2-1-14/h11,15-17H,1-10,14H2
InChIKeyKBQQIOVPRNSSRY-UHFFFAOYSA-N
XLogP-2.39
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride 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 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714847) is 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is NCCNCCNCCNCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is KBQQIOVPRNSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26FN5O3S/c13-22(20,21)11-9-12(19)18(10-11)8-7-17-6-5-16-4-3-15-2-1-14/h11,15-17H,1-10,14H2.
What are the key properties of 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 339.44 g/mol, XLogP of -2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).