2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide

C13H18Br2ClNO2S — CID 107849088

IUPAC2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCCCCCl)cc1Br
InChIInChI=1S/C13H18Br2ClNO2S/c1-10-8-12(15)13(9-11(10)14)20(18,19)17-7-5-3-2-4-6-16/h8-9,17H,2-7H2,1H3
InChIKeyMATZHGIYSAPKIW-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.60
Rot. Bonds8

About 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide (PubChem CID 107849088) has the molecular formula C13H18Br2ClNO2S and a molecular weight of 447.62 g/mol. Its IUPAC name is 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
PubChem CID107849088
Molecular FormulaC13H18Br2ClNO2S
Molecular Weight447.62 g/mol
Exact Mass444.91
IUPAC Name2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCCCCCCl)cc1Br
InChIInChI=1S/C13H18Br2ClNO2S/c1-10-8-12(15)13(9-11(10)14)20(18,19)17-7-5-3-2-4-6-16/h8-9,17H,2-7H2,1H3
InChIKeyMATZHGIYSAPKIW-UHFFFAOYSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.60
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

N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
CID 50876317

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide (CID 107849088) is 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCCCCCCl)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide?
The InChIKey is MATZHGIYSAPKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2ClNO2S/c1-10-8-12(15)13(9-11(10)14)20(18,19)17-7-5-3-2-4-6-16/h8-9,17H,2-7H2,1H3.
What are the key properties of 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide has a molecular weight of 447.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 107849088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).