4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide

C12H12BrCl2NO2S — CID 106228954

IUPAC4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h2,6-7,9,16H,3,5H2,1H3
InChIKeyOYZFWDUMKYVLFM-UHFFFAOYSA-N
MW385.11 g/mol
LogP3.84
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide

4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide (PubChem CID 106228954) has the molecular formula C12H12BrCl2NO2S and a molecular weight of 385.11 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
PubChem CID106228954
Molecular FormulaC12H12BrCl2NO2S
Molecular Weight385.11 g/mol
Exact Mass382.91
IUPAC Name4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h2,6-7,9,16H,3,5H2,1H3
InChIKeyOYZFWDUMKYVLFM-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.11
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]pentanoic acid
CID 43631162
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
4-bromo-2,6-dichloro-N-ethylbenzenesulfonamide
CID 2448035
4-bromo-2,6-dichloro-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 60639898
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
4-bromo-2,6-dichloro-N-(1-cyclopropylbutan-2-yl)benzenesulfonamide
CID 63994006
4-bromo-2,6-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 47957290
5-amino-2-bromo-4-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223824
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311
4-bromo-2,6-dichloro-N-(4-chloro-1-methoxybutan-2-yl)benzenesulfonamide
CID 106158302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide (CID 106228954) is 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide?
The InChIKey is OYZFWDUMKYVLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO2S/c1-3-5-9(4-2)16-19(17,18)12-10(14)6-8(13)7-11(12)15/h2,6-7,9,16H,3,5H2,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide?
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide has a molecular weight of 385.11 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106228954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).