4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide

C15H16BrNO3S2Se — CID 164612841

IUPAC4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([Se]CC(O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrNO3S2Se/c16-11-1-3-13(4-2-11)21-9-12(18)10-23-15-7-5-14(6-8-15)22(17,19)20/h1-8,12,18H,9-10H2,(H2,17,19,20)
InChIKeyDJCQETJRQMDDRT-UHFFFAOYSA-N
MW481.30 g/mol
LogP2.00
Rot. Bonds7

About 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide

4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide (PubChem CID 164612841) has the molecular formula C15H16BrNO3S2Se and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide
PubChem CID164612841
Molecular FormulaC15H16BrNO3S2Se
Molecular Weight481.30 g/mol
Exact Mass480.89
IUPAC Name4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([Se]CC(O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrNO3S2Se/c16-11-1-3-13(4-2-11)21-9-12(18)10-23-15-7-5-14(6-8-15)22(17,19)20/h1-8,12,18H,9-10H2,(H2,17,19,20)
InChIKeyDJCQETJRQMDDRT-UHFFFAOYSA-N
XLogP2.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 52.00
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-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide (CID 164612841) is 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide is NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide?
The InChIKey is DJCQETJRQMDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S2Se/c16-11-1-3-13(4-2-11)21-9-12(18)10-23-15-7-5-14(6-8-15)22(17,19)20/h1-8,12,18H,9-10H2,(H2,17,19,20).
What are the key properties of 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide?
4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide has a molecular weight of 481.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)sulfanyl-2-hydroxypropyl]selanylbenzenesulfonamide is sourced from PubChem (CID 164612841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).