2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide

C13H13ClN2O2S — CID 106898810

IUPAC2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-3-5-11(4-2)16-19(17,18)13-8-10(9-15)6-7-12(13)14/h2,6-8,11,16H,3,5H2,1H3
InChIKeyGSTUEDHRLGENMR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.29
Rot. Bonds5

About 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide

2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide (PubChem CID 106898810) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
PubChem CID106898810
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-3-5-11(4-2)16-19(17,18)13-8-10(9-15)6-7-12(13)14/h2,6-8,11,16H,3,5H2,1H3
InChIKeyGSTUEDHRLGENMR-UHFFFAOYSA-N
XLogP2.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 80704020
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230863
2-chloro-5-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270424
2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 104918937
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106228954
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide (CID 106898810) is 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide?
The InChIKey is GSTUEDHRLGENMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-3-5-11(4-2)16-19(17,18)13-8-10(9-15)6-7-12(13)14/h2,6-8,11,16H,3,5H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide?
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide has a molecular weight of 296.78 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).