5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide

C11H16N2O3S — CID 114160925

IUPAC5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide
SMILESC#CC(CCC)NCc1ccc(S(N)(=O)=O)o1
InChIInChI=1S/C11H16N2O3S/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)17(12,14)15/h2,6-7,9,13H,3,5,8H2,1H3,(H2,12,14,15)
InChIKeyAEGUTTDEJOQBBJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.82
Rot. Bonds6

About 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide

5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide (PubChem CID 114160925) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide.

Molecular Properties

Compound Name5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide
PubChem CID114160925
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide
SMILESC#CC(CCC)NCc1ccc(S(N)(=O)=O)o1
InChIInChI=1S/C11H16N2O3S/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)17(12,14)15/h2,6-7,9,13H,3,5,8H2,1H3,(H2,12,14,15)
InChIKeyAEGUTTDEJOQBBJ-UHFFFAOYSA-N
XLogP0.82
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide?
The IUPAC name of 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide (CID 114160925) is 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide.
What is the SMILES notation for 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide?
The canonical SMILES for 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide is C#CC(CCC)NCc1ccc(S(N)(=O)=O)o1.
What is the InChIKey of 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide?
The InChIKey is AEGUTTDEJOQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-5-9(4-2)13-8-10-6-7-11(16-10)17(12,14)15/h2,6-7,9,13H,3,5,8H2,1H3,(H2,12,14,15).
What are the key properties of 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide?
5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide has a molecular weight of 256.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hex-1-yn-3-ylamino)methyl]furan-2-sulfonamide is sourced from PubChem (CID 114160925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).