4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide

C22H17ClN2O3S — CID 3706036

IUPAC4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-2-15-25(17-7-4-3-5-8-17)29(26,27)19-13-11-18(12-14-19)28-22-10-6-9-21(23)20(22)16-24/h2-14H,1,15H2
InChIKeyLKROJVOWDTYNKK-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.39
Rot. Bonds7

About 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 3706036) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
PubChem CID3706036
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-2-15-25(17-7-4-3-5-8-17)29(26,27)19-13-11-18(12-14-19)28-22-10-6-9-21(23)20(22)16-24/h2-14H,1,15H2
InChIKeyLKROJVOWDTYNKK-UHFFFAOYSA-N
XLogP5.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
CID 3716205
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-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 6733371
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
4-ethylsulfonyl-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 52706398
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
2-chloro-6-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenoxy]benzonitrile
CID 3764651
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
CID 152770514
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide (CID 3706036) is 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LKROJVOWDTYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-15-25(17-7-4-3-5-8-17)29(26,27)19-13-11-18(12-14-19)28-22-10-6-9-21(23)20(22)16-24/h2-14H,1,15H2.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-phenyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 424.91 g/mol, XLogP of 5.39, 7 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-phenyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 3706036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).