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

C11H14ClN3O2S — CID 61140226

IUPAC2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(12)8-10(11)14/h4-5,8H,2-3,7,14H2,1H3
InChIKeyNPJPUHWECDZILB-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.85
Rot. Bonds5

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

2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide (PubChem CID 61140226) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
PubChem CID61140226
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(12)8-10(11)14/h4-5,8H,2-3,7,14H2,1H3
InChIKeyNPJPUHWECDZILB-UHFFFAOYSA-N
XLogP1.85
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103100989
2-amino-4-chloro-N-ethyl-N-(2-ethylbutyl)benzenesulfonamide
CID 43587327
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61113089
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide (CID 61140226) is 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The InChIKey is NPJPUHWECDZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(12)8-10(11)14/h4-5,8H,2-3,7,14H2,1H3.
What are the key properties of 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 61140226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).