2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide

C11H14Br3NO3S — CID 106185015

IUPAC2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H14Br3NO3S/c1-7-3-10(14)11(4-9(7)13)19(16,17)15-8(5-12)6-18-2/h3-4,8,15H,5-6H2,1-2H3
InChIKeyLIAVELNTSOPHNX-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.21
Rot. Bonds6

About 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 106185015) has the molecular formula C11H14Br3NO3S and a molecular weight of 480.02 g/mol. Its IUPAC name is 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID106185015
Molecular FormulaC11H14Br3NO3S
Molecular Weight480.02 g/mol
Exact Mass476.82
IUPAC Name2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H14Br3NO3S/c1-7-3-10(14)11(4-9(7)13)19(16,17)15-8(5-12)6-18-2/h3-4,8,15H,5-6H2,1-2H3
InChIKeyLIAVELNTSOPHNX-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 80707880
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913
N-(1-bromo-3-methoxypropan-2-yl)naphthalene-1-sulfonamide
CID 106185259
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
CID 81327479
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
CID 115698660
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide (CID 106185015) is 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide is COCC(CBr)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is LIAVELNTSOPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br3NO3S/c1-7-3-10(14)11(4-9(7)13)19(16,17)15-8(5-12)6-18-2/h3-4,8,15H,5-6H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 480.02 g/mol, XLogP of 3.21, 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-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 106185015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).