2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide

C13H16BrNO2S — CID 115650520

IUPAC2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-4-6-11(5-2)15-18(16,17)13-8-7-10(3)9-12(13)14/h1,7-9,11,15H,5-6H2,2-3H3
InChIKeyIEHKITJSHBMITF-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.84
Rot. Bonds5

About 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide

2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide (PubChem CID 115650520) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
PubChem CID115650520
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-4-6-11(5-2)15-18(16,17)13-8-7-10(3)9-12(13)14/h1,7-9,11,15H,5-6H2,2-3H3
InChIKeyIEHKITJSHBMITF-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.84
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

N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
5-bromo-N-hex-5-yn-3-ylpyridine-3-sulfonamide
CID 115650475
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
2-bromo-N-(1-cyclohexylpropyl)-4-methylbenzenesulfonamide
CID 63421394
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476920
2-amino-5-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476917
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
2-bromo-4-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 60732124
N-hex-5-yn-3-yl-8-methylquinoline-5-sulfonamide
CID 115650497

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide (CID 115650520) is 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide is C#CCC(CC)NS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide?
The InChIKey is IEHKITJSHBMITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-4-6-11(5-2)15-18(16,17)13-8-7-10(3)9-12(13)14/h1,7-9,11,15H,5-6H2,2-3H3.
What are the key properties of 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide?
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide has a molecular weight of 330.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 115650520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).