3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide

C12H11ClN2O2S — CID 112686413

IUPAC3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-3-7-15(4-2)18(16,17)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3
InChIKeyXONJRQSHFITNML-UHFFFAOYSA-N
MW282.75 g/mol
LogP1.86
Rot. Bonds4

About 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide

3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 112686413) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID112686413
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-3-7-15(4-2)18(16,17)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3
InChIKeyXONJRQSHFITNML-UHFFFAOYSA-N
XLogP1.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 52708051
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-acetyl-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970274
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide (CID 112686413) is 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XONJRQSHFITNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-3-7-15(4-2)18(16,17)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide?
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 282.75 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 112686413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).