4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide

C21H17ClN2O3S — CID 3716205

IUPAC4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-2-24(16-7-4-3-5-8-16)28(25,26)18-13-11-17(12-14-18)27-21-10-6-9-20(22)19(21)15-23/h3-14H,2H2,1H3
InChIKeyLBTKNTHVCYFNAB-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.22
Rot. Bonds6

About 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 3716205) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID3716205
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-2-24(16-7-4-3-5-8-16)28(25,26)18-13-11-17(12-14-18)27-21-10-6-9-20(22)19(21)15-23/h3-14H,2H2,1H3
InChIKeyLBTKNTHVCYFNAB-UHFFFAOYSA-N
XLogP5.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 3706036
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 6733371
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
4-(3-chloro-2-cyanophenoxy)-N-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 23740440
4-N-ethyl-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-disulfonamide
CID 26951667
4-[(2-cyanophenyl)methoxy]-N-ethyl-N-phenylbenzenesulfonamide
CID 2536387
3-amino-N-ethyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 1643
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
CID 3764651
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide (CID 3716205) is 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is LBTKNTHVCYFNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-24(16-7-4-3-5-8-16)28(25,26)18-13-11-17(12-14-18)27-21-10-6-9-20(22)19(21)15-23/h3-14H,2H2,1H3.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 3716205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).