N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide

C13H19FN4O2SSe — CID 24823165

IUPACN-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(F)c2n[se]nc12
InChIInChI=1S/C13H19FN4O2SSe/c1-3-18(4-2)9-5-8-15-21(19,20)11-7-6-10(14)12-13(11)17-22-16-12/h6-7,15H,3-5,8-9H2,1-2H3
InChIKeyVCZFUBQITZZCFA-UHFFFAOYSA-N
MW393.35 g/mol
LogP0.84
Rot. Bonds8

About N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide

N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide (PubChem CID 24823165) has the molecular formula C13H19FN4O2SSe and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide
PubChem CID24823165
Molecular FormulaC13H19FN4O2SSe
Molecular Weight393.35 g/mol
Exact Mass394.04
IUPAC NameN-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(F)c2n[se]nc12
InChIInChI=1S/C13H19FN4O2SSe/c1-3-18(4-2)9-5-8-15-21(19,20)11-7-6-10(14)12-13(11)17-22-16-12/h6-7,15H,3-5,8-9H2,1-2H3
InChIKeyVCZFUBQITZZCFA-UHFFFAOYSA-N
XLogP0.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide?
The IUPAC name of N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide (CID 24823165) is N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide is CCN(CC)CCCNS(=O)(=O)c1ccc(F)c2n[se]nc12.
What is the InChIKey of N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide?
The InChIKey is VCZFUBQITZZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2SSe/c1-3-18(4-2)9-5-8-15-21(19,20)11-7-6-10(14)12-13(11)17-22-16-12/h6-7,15H,3-5,8-9H2,1-2H3.
What are the key properties of N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide?
N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide has a molecular weight of 393.35 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-7-fluoro-2,1,3-benzoselenadiazole-4-sulfonamide is sourced from PubChem (CID 24823165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).