3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide

C15H15BrFNO2S2 — CID 8801602

IUPAC3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C15H15BrFNO2S2/c16-13-5-3-6-14(10-13)22(19,20)18-8-9-21-11-12-4-1-2-7-15(12)17/h1-7,10,18H,8-9,11H2
InChIKeyLAWJQXDOEXIQCS-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.80
Rot. Bonds7

About 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide

3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 8801602) has the molecular formula C15H15BrFNO2S2 and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID8801602
Molecular FormulaC15H15BrFNO2S2
Molecular Weight404.33 g/mol
Exact Mass402.97
IUPAC Name3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C15H15BrFNO2S2/c16-13-5-3-6-14(10-13)22(19,20)18-8-9-21-11-12-4-1-2-7-15(12)17/h1-7,10,18H,8-9,11H2
InChIKeyLAWJQXDOEXIQCS-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 8801602) is 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide is O=S(=O)(NCCSCc1ccccc1F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is LAWJQXDOEXIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S2/c16-13-5-3-6-14(10-13)22(19,20)18-8-9-21-11-12-4-1-2-7-15(12)17/h1-7,10,18H,8-9,11H2.
What are the key properties of 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide?
3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 404.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 8801602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).