N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide

C11H9ClN2O2S — CID 114419165

IUPACN-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-3-8(2)14-17(15,16)11-5-4-9(7-13)6-10(11)12/h1,4-6,8,14H,2H3
InChIKeyJPCNWSLYZAFVJP-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.51
Rot. Bonds3

About N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide

N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide (PubChem CID 114419165) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
PubChem CID114419165
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC NameN-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN2O2S/c1-3-8(2)14-17(15,16)11-5-4-9(7-13)6-10(11)12/h1,4-6,8,14H,2H3
InChIKeyJPCNWSLYZAFVJP-UHFFFAOYSA-N
XLogP1.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.51
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-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
2-chloro-4-cyano-N-(1-cyclopropylethyl)benzenesulfonamide
CID 103988900
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
2-chloro-4-cyano-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 103988889
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103990107
N-but-3-yn-2-yl-2,5-dichlorobenzenesulfonamide
CID 114419120
2-chloro-4-cyano-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 103988860
2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 103989511
N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
CID 136575063
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
2-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 103989534

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide (CID 114419165) is N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide is C#CC(C)NS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide?
The InChIKey is JPCNWSLYZAFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-3-8(2)14-17(15,16)11-5-4-9(7-13)6-10(11)12/h1,4-6,8,14H,2H3.
What are the key properties of N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide?
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide has a molecular weight of 268.72 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 114419165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).