3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid

C7H10F4N2O5S — CID 89032145

IUPAC3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid
SMILESCC(=O)NCCNC(=O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F4N2O5S/c1-4(14)12-2-3-13-5(15)6(8,9)7(10,11)19(16,17)18/h2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyFKDPLSAIMCDPAQ-UHFFFAOYSA-N
MW310.23 g/mol
LogP-0.65
Rot. Bonds6

About 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid

3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid (PubChem CID 89032145) has the molecular formula C7H10F4N2O5S and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid
PubChem CID89032145
Molecular FormulaC7H10F4N2O5S
Molecular Weight310.23 g/mol
Exact Mass310.02
IUPAC Name3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid
SMILESCC(=O)NCCNC(=O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F4N2O5S/c1-4(14)12-2-3-13-5(15)6(8,9)7(10,11)19(16,17)18/h2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyFKDPLSAIMCDPAQ-UHFFFAOYSA-N
XLogP-0.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid 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 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid (CID 89032145) is 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid is CC(=O)NCCNC(=O)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid?
The InChIKey is FKDPLSAIMCDPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F4N2O5S/c1-4(14)12-2-3-13-5(15)6(8,9)7(10,11)19(16,17)18/h2-3H2,1H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid?
3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid has a molecular weight of 310.23 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylamino)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 89032145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).