N-(furan-3-ylmethyl)-2-methylsulfonylethanamine

C8H13NO3S — CID 63001172

IUPACN-(furan-3-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCc1ccoc1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)5-3-9-6-8-2-4-12-7-8/h2,4,7,9H,3,5-6H2,1H3
InChIKeyNWPSJWOGBZBCCC-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.41
Rot. Bonds5

About N-(furan-3-ylmethyl)-2-methylsulfonylethanamine

N-(furan-3-ylmethyl)-2-methylsulfonylethanamine (PubChem CID 63001172) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-2-methylsulfonylethanamine
PubChem CID63001172
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC NameN-(furan-3-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCc1ccoc1
InChIInChI=1S/C8H13NO3S/c1-13(10,11)5-3-9-6-8-2-4-12-7-8/h2,4,7,9H,3,5-6H2,1H3
InChIKeyNWPSJWOGBZBCCC-UHFFFAOYSA-N
XLogP0.41
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(furan-3-ylmethyl)-2-methylsulfonylethanamine 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-(furan-3-ylmethyl)-2-methylsulfonylethanamine?
The IUPAC name of N-(furan-3-ylmethyl)-2-methylsulfonylethanamine (CID 63001172) is N-(furan-3-ylmethyl)-2-methylsulfonylethanamine.
What is the SMILES notation for N-(furan-3-ylmethyl)-2-methylsulfonylethanamine?
The canonical SMILES for N-(furan-3-ylmethyl)-2-methylsulfonylethanamine is CS(=O)(=O)CCNCc1ccoc1.
What is the InChIKey of N-(furan-3-ylmethyl)-2-methylsulfonylethanamine?
The InChIKey is NWPSJWOGBZBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13(10,11)5-3-9-6-8-2-4-12-7-8/h2,4,7,9H,3,5-6H2,1H3.
What are the key properties of N-(furan-3-ylmethyl)-2-methylsulfonylethanamine?
N-(furan-3-ylmethyl)-2-methylsulfonylethanamine has a molecular weight of 203.26 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 63001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).