4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide

C21H18ClN3O3S — CID 6733371

IUPAC4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-2-25(15-16-10-12-24-13-11-16)29(26,27)18-8-6-17(7-9-18)28-21-5-3-4-20(22)19(21)14-23/h3-13H,2,15H2,1H3
InChIKeyFXOYMCLGDXYKAV-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.61
Rot. Bonds7

About 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 6733371) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID6733371
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-2-25(15-16-10-12-24-13-11-16)29(26,27)18-8-6-17(7-9-18)28-21-5-3-4-20(22)19(21)14-23/h3-13H,2,15H2,1H3
InChIKeyFXOYMCLGDXYKAV-UHFFFAOYSA-N
XLogP4.61
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 6733371) is 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide is CCN(Cc1ccncc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is FXOYMCLGDXYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-2-25(15-16-10-12-24-13-11-16)29(26,27)18-8-6-17(7-9-18)28-21-5-3-4-20(22)19(21)14-23/h3-13H,2,15H2,1H3.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 427.91 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 6733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).