2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide

C11H13Br2NO2S — CID 115698660

IUPAC2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br2NO2S/c1-4-8(3)14-17(15,16)11-6-9(12)7(2)5-10(11)13/h4-6,8,14H,1H2,2-3H3
InChIKeyRILQGRGLGWFHRV-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.37
Rot. Bonds4

About 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide

2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide (PubChem CID 115698660) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
PubChem CID115698660
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br2NO2S/c1-4-8(3)14-17(15,16)11-6-9(12)7(2)5-10(11)13/h4-6,8,14H,1H2,2-3H3
InChIKeyRILQGRGLGWFHRV-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 80708114
5-bromo-N-but-3-en-2-yl-4-methylthiophene-2-sulfonamide
CID 115692248
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 80707880
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide (CID 115698660) is 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide is C=CC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide?
The InChIKey is RILQGRGLGWFHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c1-4-8(3)14-17(15,16)11-6-9(12)7(2)5-10(11)13/h4-6,8,14H,1H2,2-3H3.
What are the key properties of 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide?
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide has a molecular weight of 383.11 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 115698660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).