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

C21H19N3O3S — CID 1267327

IUPACN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-7-9-19(10-8-14)28(25,26)24-17-5-4-6-18(12-17)27-21-20(13-22)15(2)11-16(3)23-21/h4-12,24H,1-3H3
InChIKeyYMBFHHCJVITIQM-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.47
Rot. Bonds5

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

N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1267327) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide
PubChem CID1267327
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-7-9-19(10-8-14)28(25,26)24-17-5-4-6-18(12-17)27-21-20(13-22)15(2)11-16(3)23-21/h4-12,24H,1-3H3
InChIKeyYMBFHHCJVITIQM-UHFFFAOYSA-N
XLogP4.47
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide (CID 1267327) is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1.
What is the InChIKey of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is YMBFHHCJVITIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-7-9-19(10-8-14)28(25,26)24-17-5-4-6-18(12-17)27-21-20(13-22)15(2)11-16(3)23-21/h4-12,24H,1-3H3.
What are the key properties of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide?
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1267327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).