4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide

C15H17NO3S2Se — CID 164617241

IUPAC4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S2Se/c16-21(18,19)14-6-8-15(9-7-14)22-11-12(17)10-20-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H2,16,18,19)
InChIKeyMMVOFFDQNAVGDE-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.24
Rot. Bonds7

About 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide

4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide (PubChem CID 164617241) has the molecular formula C15H17NO3S2Se and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide
PubChem CID164617241
Molecular FormulaC15H17NO3S2Se
Molecular Weight402.40 g/mol
Exact Mass402.98
IUPAC Name4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S2Se/c16-21(18,19)14-6-8-15(9-7-14)22-11-12(17)10-20-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H2,16,18,19)
InChIKeyMMVOFFDQNAVGDE-UHFFFAOYSA-N
XLogP1.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide?
The IUPAC name of 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide (CID 164617241) is 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide?
The canonical SMILES for 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide is NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1.
What is the InChIKey of 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide?
The InChIKey is MMVOFFDQNAVGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2Se/c16-21(18,19)14-6-8-15(9-7-14)22-11-12(17)10-20-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H2,16,18,19).
What are the key properties of 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide?
4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide has a molecular weight of 402.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-phenylsulfanylpropyl)selanylbenzenesulfonamide is sourced from PubChem (CID 164617241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).