4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide

C13H21NO3SSe2 — CID 164626300

IUPAC4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide
SMILESCCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21NO3SSe2/c1-2-3-8-19-9-11(15)10-20-13-6-4-12(5-7-13)18(14,16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H2,14,16,17)
InChIKeyOQEKMFRBPRHRCV-UHFFFAOYSA-N
MW429.30 g/mol
LogP0.78
Rot. Bonds9

About 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide

4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide (PubChem CID 164626300) has the molecular formula C13H21NO3SSe2 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide
PubChem CID164626300
Molecular FormulaC13H21NO3SSe2
Molecular Weight429.30 g/mol
Exact Mass430.96
IUPAC Name4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide
SMILESCCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21NO3SSe2/c1-2-3-8-19-9-11(15)10-20-13-6-4-12(5-7-13)18(14,16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H2,14,16,17)
InChIKeyOQEKMFRBPRHRCV-UHFFFAOYSA-N
XLogP0.78
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide?
The IUPAC name of 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide (CID 164626300) is 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide.
What is the SMILES notation for 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide?
The canonical SMILES for 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide is CCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide?
The InChIKey is OQEKMFRBPRHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3SSe2/c1-2-3-8-19-9-11(15)10-20-13-6-4-12(5-7-13)18(14,16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H2,14,16,17).
What are the key properties of 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide?
4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide has a molecular weight of 429.30 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide is sourced from PubChem (CID 164626300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).