4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

C21H16N4O3S — CID 71655012

IUPAC4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)n1
InChIInChI=1S/C21H16N4O3S/c1-14-10-15(2)24-21(20(14)13-23)28-18-5-3-4-17(11-18)25-29(26,27)19-8-6-16(12-22)7-9-19/h3-11,25H,1-2H3
InChIKeyNLKCNJJOSWUYBO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.03
Rot. Bonds5

About 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (PubChem CID 71655012) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
PubChem CID71655012
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)n1
InChIInChI=1S/C21H16N4O3S/c1-14-10-15(2)24-21(20(14)13-23)28-18-5-3-4-17(11-18)25-29(26,27)19-8-6-16(12-22)7-9-19/h3-11,25H,1-2H3
InChIKeyNLKCNJJOSWUYBO-UHFFFAOYSA-N
XLogP4.03
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (CID 71655012) is 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)n1.
What is the InChIKey of 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The InChIKey is NLKCNJJOSWUYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-14-10-15(2)24-21(20(14)13-23)28-18-5-3-4-17(11-18)25-29(26,27)19-8-6-16(12-22)7-9-19/h3-11,25H,1-2H3.
What are the key properties of 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 71655012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).