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

C11H14ClN3O2S — CID 61138325

IUPAC4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(14)8-10(11)12/h4-5,8H,2-3,7,14H2,1H3
InChIKeyUCOWUDPSNLEBQN-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.85
Rot. Bonds5

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

4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide (PubChem CID 61138325) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
PubChem CID61138325
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(14)8-10(11)12/h4-5,8H,2-3,7,14H2,1H3
InChIKeyUCOWUDPSNLEBQN-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

2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
4-amino-2-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63696287
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
4-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61139448
4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
2-[(4-amino-2-chlorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587561
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
4-amino-2-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265441
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
2-chloro-N-(2-cyanoethyl)-N-ethylpyridine-3-sulfonamide
CID 61046475
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide (CID 61138325) is 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
The InChIKey is UCOWUDPSNLEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-2-15(7-3-6-13)18(16,17)11-5-4-9(14)8-10(11)12/h4-5,8H,2-3,7,14H2,1H3.
What are the key properties of 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide?
4-amino-2-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 4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 61138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).