3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide

C11H14ClN3O2S — CID 112703431

IUPAC3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2S/c1-2-14-5-6-15-18(16,17)10-4-3-9(8-13)11(12)7-10/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyQIVZUNMIBPLNAW-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.10
Rot. Bonds6

About 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide (PubChem CID 112703431) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
PubChem CID112703431
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2S/c1-2-14-5-6-15-18(16,17)10-4-3-9(8-13)11(12)7-10/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyQIVZUNMIBPLNAW-UHFFFAOYSA-N
XLogP1.10
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
3-chloro-N-[2-(ethylamino)ethyl]-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120708827
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide (CID 112703431) is 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide is CCNCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide?
The InChIKey is QIVZUNMIBPLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-2-14-5-6-15-18(16,17)10-4-3-9(8-13)11(12)7-10/h3-4,7,14-15H,2,5-6H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 112703431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).