4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide

C13H16N2O3S — CID 4722624

IUPAC4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccco2)cc1
InChIInChI=1S/C13H16N2O3S/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12/h1-6,9,15H,7-8,10H2,(H2,14,16,17)
InChIKeyKPMDAPSHUTZFMM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.26
Rot. Bonds6

About 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide

4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide (PubChem CID 4722624) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide
PubChem CID4722624
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccco2)cc1
InChIInChI=1S/C13H16N2O3S/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12/h1-6,9,15H,7-8,10H2,(H2,14,16,17)
InChIKeyKPMDAPSHUTZFMM-UHFFFAOYSA-N
XLogP1.26
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide (CID 4722624) is 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2ccco2)cc1.
What is the InChIKey of 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide?
The InChIKey is KPMDAPSHUTZFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12/h1-6,9,15H,7-8,10H2,(H2,14,16,17).
What are the key properties of 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide?
4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-ylmethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 4722624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).