2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide

C12H17Br2NO3S — CID 80708118

IUPAC2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-8-6-11(14)12(7-10(8)13)19(16,17)15-9(2)4-5-18-3/h6-7,9,15H,4-5H2,1-3H3
InChIKeyJSKSRBRJGVSORG-UHFFFAOYSA-N
MW415.15 g/mol
LogP3.22
Rot. Bonds6

About 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 80708118) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID80708118
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H17Br2NO3S/c1-8-6-11(14)12(7-10(8)13)19(16,17)15-9(2)4-5-18-3/h6-7,9,15H,4-5H2,1-3H3
InChIKeyJSKSRBRJGVSORG-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 80707880
5-amino-2-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 65206608
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
3-amino-2-bromo-5-chloro-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64600281
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
CID 115698660
5-bromo-4-(4-methoxybutan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 64604213
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913
5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide (CID 80708118) is 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide is COCCC(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is JSKSRBRJGVSORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-8-6-11(14)12(7-10(8)13)19(16,17)15-9(2)4-5-18-3/h6-7,9,15H,4-5H2,1-3H3.
What are the key properties of 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 80708118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).