2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide

C13H13ClN2O2S — CID 104919304

IUPAC2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-2-3-4-5-8-16-19(17,18)13-9-11(10-15)6-7-12(13)14/h1,6-7,9,16H,3-5,8H2
InChIKeyVRAFNVCXQBNEKN-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.29
Rot. Bonds6

About 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide

2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide (PubChem CID 104919304) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
PubChem CID104919304
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-2-3-4-5-8-16-19(17,18)13-9-11(10-15)6-7-12(13)14/h1,6-7,9,16H,3-5,8H2
InChIKeyVRAFNVCXQBNEKN-UHFFFAOYSA-N
XLogP2.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide (CID 104919304) is 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is VRAFNVCXQBNEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-3-4-5-8-16-19(17,18)13-9-11(10-15)6-7-12(13)14/h1,6-7,9,16H,3-5,8H2.
What are the key properties of 2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide?
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 296.78 g/mol, XLogP of 2.29, 6 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-5-ynylbenzenesulfonamide is sourced from PubChem (CID 104919304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).