2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide

C17H18BrNO2S2 — CID 134840136

IUPAC2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide
SMILESCN(C/C=C/CSc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO2S2/c1-19(23(20,21)17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14H2,1H3/b8-7+
InChIKeyADUUEZJGZZYSGM-BQYQJAHWSA-N
MW412.37 g/mol
LogP4.42
Rot. Bonds7

About 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide

2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide (PubChem CID 134840136) has the molecular formula C17H18BrNO2S2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide
PubChem CID134840136
Molecular FormulaC17H18BrNO2S2
Molecular Weight412.37 g/mol
Exact Mass411.00
IUPAC Name2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide
SMILESCN(C/C=C/CSc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO2S2/c1-19(23(20,21)17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14H2,1H3/b8-7+
InChIKeyADUUEZJGZZYSGM-BQYQJAHWSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide (CID 134840136) is 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide is CN(C/C=C/CSc1ccccc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide?
The InChIKey is ADUUEZJGZZYSGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18BrNO2S2/c1-19(23(20,21)17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14H2,1H3/b8-7+.
What are the key properties of 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide?
2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide has a molecular weight of 412.37 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(E)-4-phenylsulfanylbut-2-enyl]benzenesulfonamide is sourced from PubChem (CID 134840136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).