4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide

C11H13ClN2O2S — CID 63216282

IUPAC4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(C#N)CCl)cc1
InChIInChI=1S/C11H13ClN2O2S/c1-2-14-17(15,16)11-5-3-9(4-6-11)10(7-12)8-13/h3-6,10,14H,2,7H2,1H3
InChIKeyGTPZKGMJQJBGJL-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.83
Rot. Bonds5

About 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide

4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide (PubChem CID 63216282) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
PubChem CID63216282
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(C#N)CCl)cc1
InChIInChI=1S/C11H13ClN2O2S/c1-2-14-17(15,16)11-5-3-9(4-6-11)10(7-12)8-13/h3-6,10,14H,2,7H2,1H3
InChIKeyGTPZKGMJQJBGJL-UHFFFAOYSA-N
XLogP1.83
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-1-cyanoethyl)benzenesulfonamide
CID 63216081
N-ethyl-4-[2-(methylamino)pentan-3-yl]benzenesulfonamide
CID 63200532
4-(1-cyano-2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 55163674
4-[(3-chloro-2-hydroxypropyl)amino]-N-ethylbenzenesulfonamide
CID 168637442
N-ethyl-4-(2-oxopentan-3-yl)benzenesulfonamide
CID 55218470
N-ethyl-4-hydroxybenzenesulfonamide
CID 43135494
N-ethyl-4-(methylaminomethyl)benzenesulfonamide
CID 60821797
N-ethyl-4-[3-(ethylamino)pentan-2-yl]benzenesulfonamide
CID 63561329
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
4-amino-N-ethylbenzenesulfonamide;molecular hydrogen
CID 143629087

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide (CID 63216282) is 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C(C#N)CCl)cc1.
What is the InChIKey of 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide?
The InChIKey is GTPZKGMJQJBGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-2-14-17(15,16)11-5-3-9(4-6-11)10(7-12)8-13/h3-6,10,14H,2,7H2,1H3.
What are the key properties of 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide?
4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 63216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).