2-(furan-2-ylmethylamino)-N-octylethanesulfonamide

C15H28N2O3S — CID 45479984

IUPAC2-(furan-2-ylmethylamino)-N-octylethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)CCNCc1ccco1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-10-17-21(18,19)13-11-16-14-15-9-8-12-20-15/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3
InChIKeyCHSSVASHYLPIKR-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.65
Rot. Bonds13

About 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide

2-(furan-2-ylmethylamino)-N-octylethanesulfonamide (PubChem CID 45479984) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-N-octylethanesulfonamide
PubChem CID45479984
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name2-(furan-2-ylmethylamino)-N-octylethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)CCNCc1ccco1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-10-17-21(18,19)13-11-16-14-15-9-8-12-20-15/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3
InChIKeyCHSSVASHYLPIKR-UHFFFAOYSA-N
XLogP2.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.65
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 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide?
The IUPAC name of 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide (CID 45479984) is 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide?
The canonical SMILES for 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide is CCCCCCCCNS(=O)(=O)CCNCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide?
The InChIKey is CHSSVASHYLPIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-10-17-21(18,19)13-11-16-14-15-9-8-12-20-15/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3.
What are the key properties of 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide?
2-(furan-2-ylmethylamino)-N-octylethanesulfonamide has a molecular weight of 316.47 g/mol, XLogP of 2.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-N-octylethanesulfonamide is sourced from PubChem (CID 45479984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).