2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

C12H15Br2NO2S2 — CID 114188227

IUPAC2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H15Br2NO2S2/c1-3-5-18-6-4-15-19(16,17)12-8-10(13)9(2)7-11(12)14/h3,7-8,15H,1,4-6H2,2H3
InChIKeyJLYVQDSXQFWLPY-UHFFFAOYSA-N
MW429.20 g/mol
LogP3.72
Rot. Bonds7

About 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (PubChem CID 114188227) has the molecular formula C12H15Br2NO2S2 and a molecular weight of 429.20 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
PubChem CID114188227
Molecular FormulaC12H15Br2NO2S2
Molecular Weight429.20 g/mol
Exact Mass426.89
IUPAC Name2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H15Br2NO2S2/c1-3-5-18-6-4-15-19(16,17)12-8-10(13)9(2)7-11(12)14/h3,7-8,15H,1,4-6H2,2H3
InChIKeyJLYVQDSXQFWLPY-UHFFFAOYSA-N
XLogP3.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
4-amino-2,6-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425511
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
4-bromo-2,5-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 25252496
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
3-amino-2,5-diethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425499
2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 81423180
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (CID 114188227) is 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is C=CCSCCNS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The InChIKey is JLYVQDSXQFWLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S2/c1-3-5-18-6-4-15-19(16,17)12-8-10(13)9(2)7-11(12)14/h3,7-8,15H,1,4-6H2,2H3.
What are the key properties of 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide has a molecular weight of 429.20 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 114188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).