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

C8H16FN3O3S — CID 168714845

IUPAC1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCNCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H16FN3O3S/c9-16(14,15)7-5-8(13)12(6-7)4-3-11-2-1-10/h7,11H,1-6,10H2
InChIKeyWCCLSFPCBQTFPT-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.57
Rot. Bonds6

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

1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714845) has the molecular formula C8H16FN3O3S and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714845
Molecular FormulaC8H16FN3O3S
Molecular Weight253.30 g/mol
Exact Mass253.09
IUPAC Name1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCNCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H16FN3O3S/c9-16(14,15)7-5-8(13)12(6-7)4-3-11-2-1-10/h7,11H,1-6,10H2
InChIKeyWCCLSFPCBQTFPT-UHFFFAOYSA-N
XLogP-1.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714845) is 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is NCCNCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is WCCLSFPCBQTFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FN3O3S/c9-16(14,15)7-5-8(13)12(6-7)4-3-11-2-1-10/h7,11H,1-6,10H2.
What are the key properties of 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 253.30 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethylamino)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).