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

C12H16ClN3O3S — CID 120717619

IUPAC4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H16ClN3O3S/c1-19-7-6-15-4-5-16-20(17,18)11-2-3-12(13)10(8-11)9-14/h2-3,8,15-16H,4-7H2,1H3
InChIKeyZGDLXTIZOWJBQR-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.73
Rot. Bonds8

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

4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide (PubChem CID 120717619) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
PubChem CID120717619
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H16ClN3O3S/c1-19-7-6-15-4-5-16-20(17,18)11-2-3-12(13)10(8-11)9-14/h2-3,8,15-16H,4-7H2,1H3
InChIKeyZGDLXTIZOWJBQR-UHFFFAOYSA-N
XLogP0.73
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964778
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
3,5-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039490
4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039708
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 171134172
N-[2-(2-methoxyethylamino)ethyl]naphthalene-2-sulfonamide
CID 83036908
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
2,4,6-trichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039704
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717595
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide (CID 120717619) is 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide is COCCNCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
The InChIKey is ZGDLXTIZOWJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-19-7-6-15-4-5-16-20(17,18)11-2-3-12(13)10(8-11)9-14/h2-3,8,15-16H,4-7H2,1H3.
What are the key properties of 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide?
4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide has a molecular weight of 317.80 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120717619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).