3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide

C25H19N3O3S — CID 71717547

IUPAC3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIInChI=1S/C25H19N3O3S/c1-18-11-14-25(27-17-18)28-32(29,30)21-12-13-23(20(15-21)16-26)31-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-15,17H,1H3,(H,27,28)
InChIKeyKSESILZTPSTUMY-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.52
Rot. Bonds6

About 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide

3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide (PubChem CID 71717547) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
PubChem CID71717547
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1
InChIInChI=1S/C25H19N3O3S/c1-18-11-14-25(27-17-18)28-32(29,30)21-12-13-23(20(15-21)16-26)31-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-15,17H,1H3,(H,27,28)
InChIKeyKSESILZTPSTUMY-UHFFFAOYSA-N
XLogP5.52
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide (CID 71717547) is 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1.
What is the InChIKey of 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide?
The InChIKey is KSESILZTPSTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-18-11-14-25(27-17-18)28-32(29,30)21-12-13-23(20(15-21)16-26)31-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-15,17H,1H3,(H,27,28).
What are the key properties of 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide?
3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-methyl-2-pyridinyl)-4-(2-phenylphenoxy)benzenesulfonamide is sourced from PubChem (CID 71717547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).