2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

C13H19Br2NO3S — CID 80707880

IUPAC2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(C)C
InChIInChI=1S/C13H19Br2NO3S/c1-8(2)12(7-19-4)16-20(17,18)13-6-10(14)9(3)5-11(13)15/h5-6,8,12,16H,7H2,1-4H3
InChIKeyIVRPYUFZNDNFJN-UHFFFAOYSA-N
MW429.17 g/mol
LogP3.47
Rot. Bonds6

About 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 80707880) has the molecular formula C13H19Br2NO3S and a molecular weight of 429.17 g/mol. Its IUPAC name is 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID80707880
Molecular FormulaC13H19Br2NO3S
Molecular Weight429.17 g/mol
Exact Mass426.95
IUPAC Name2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(C)C
InChIInChI=1S/C13H19Br2NO3S/c1-8(2)12(7-19-4)16-20(17,18)13-6-10(14)9(3)5-11(13)15/h5-6,8,12,16H,7H2,1-4H3
InChIKeyIVRPYUFZNDNFJN-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
2,4-dibromo-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048629
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 65048630
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
5-bromo-2-chloro-N-(1-methoxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 65049278
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
CID 115698660
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide (CID 80707880) is 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is COCC(NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(C)C.
What is the InChIKey of 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is IVRPYUFZNDNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO3S/c1-8(2)12(7-19-4)16-20(17,18)13-6-10(14)9(3)5-11(13)15/h5-6,8,12,16H,7H2,1-4H3.
What are the key properties of 2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 429.17 g/mol, XLogP of 3.47, 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-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 80707880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).