3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid

C12H20N2O5S — CID 103241515

IUPAC3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
SMILESCCN(CCCNCc1ccoc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-3-14(20(2,17)18)7-4-6-13-9-10-5-8-19-11(10)12(15)16/h5,8,13H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKUIODDSYSUKFLJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.74
Rot. Bonds9

About 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid

3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid (PubChem CID 103241515) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
PubChem CID103241515
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
SMILESCCN(CCCNCc1ccoc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-3-14(20(2,17)18)7-4-6-13-9-10-5-8-19-11(10)12(15)16/h5,8,13H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKUIODDSYSUKFLJ-UHFFFAOYSA-N
XLogP0.74
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic 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-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid (CID 103241515) is 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid is CCN(CCCNCc1ccoc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid?
The InChIKey is KUIODDSYSUKFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-3-14(20(2,17)18)7-4-6-13-9-10-5-8-19-11(10)12(15)16/h5,8,13H,3-4,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid?
3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103241515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).