2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide

C20H24ClN3O3S — CID 52702916

IUPAC2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NCCCOc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-3-24(4-2)28(25,26)20-14-17(8-11-19(20)21)23-12-5-13-27-18-9-6-16(15-22)7-10-18/h6-11,14,23H,3-5,12-13H2,1-2H3
InChIKeyFYDAZTCXJZMCKV-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.12
Rot. Bonds10

About 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide

2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide (PubChem CID 52702916) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide
PubChem CID52702916
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NCCCOc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-3-24(4-2)28(25,26)20-14-17(8-11-19(20)21)23-12-5-13-27-18-9-6-16(15-22)7-10-18/h6-11,14,23H,3-5,12-13H2,1-2H3
InChIKeyFYDAZTCXJZMCKV-UHFFFAOYSA-N
XLogP4.12
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-cyanobenzamide
CID 9101511
(2R)-2-(4-cyanophenoxy)-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 7892595
4-chloro-N-[1-(4-cyanophenyl)ethyl]-3-(diethylsulfamoyl)benzamide
CID 55594718
4-[3-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]propoxy]benzonitrile
CID 71935506
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
CID 52702907
2-chloro-N,N-diethyl-5-fluorobenzenesulfonamide
CID 115610807
N,N-diethyl-4-(2-phenoxyethylamino)benzenesulfonamide
CID 78841739
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(2-methoxyethylamino)acetamide
CID 119679914
4-butoxy-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 18205717
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 55504436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide (CID 52702916) is 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(NCCCOc2ccc(C#N)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide?
The InChIKey is FYDAZTCXJZMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-3-24(4-2)28(25,26)20-14-17(8-11-19(20)21)23-12-5-13-27-18-9-6-16(15-22)7-10-18/h6-11,14,23H,3-5,12-13H2,1-2H3.
What are the key properties of 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide?
2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide has a molecular weight of 421.95 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 52702916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).