2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide

C13H18Br3NO2S — CID 106158589

IUPAC2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCC(C)CBr)cc1Br
InChIInChI=1S/C13H18Br3NO2S/c1-9(8-14)4-3-5-17-20(18,19)13-7-11(15)10(2)6-12(13)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyLBAXKAJDYCFAQC-UHFFFAOYSA-N
MW492.07 g/mol
LogP4.61
Rot. Bonds7

About 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide (PubChem CID 106158589) has the molecular formula C13H18Br3NO2S and a molecular weight of 492.07 g/mol. Its IUPAC name is 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
PubChem CID106158589
Molecular FormulaC13H18Br3NO2S
Molecular Weight492.07 g/mol
Exact Mass488.86
IUPAC Name2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCC(C)CBr)cc1Br
InChIInChI=1S/C13H18Br3NO2S/c1-9(8-14)4-3-5-17-20(18,19)13-7-11(15)10(2)6-12(13)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyLBAXKAJDYCFAQC-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
5-bromo-N-(5-bromo-4-methylpentyl)thiophene-2-sulfonamide
CID 106158682
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide (CID 106158589) is 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCCC(C)CBr)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide?
The InChIKey is LBAXKAJDYCFAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br3NO2S/c1-9(8-14)4-3-5-17-20(18,19)13-7-11(15)10(2)6-12(13)16/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide has a molecular weight of 492.07 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 106158589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).