3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H15N5O3S2 — CID 71719331

IUPAC3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIInChI=1S/C21H15N5O3S2/c1-14-4-6-15(7-5-14)20-19(3-2-10-23-20)29-18-9-8-17(11-16(18)12-22)31(27,28)26-21-24-13-25-30-21/h2-11,13H,1H3,(H,24,25,26)
InChIKeyMNYVCAMKSJNVDE-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.37
Rot. Bonds6

About 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71719331) has the molecular formula C21H15N5O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71719331
Molecular FormulaC21H15N5O3S2
Molecular Weight449.52 g/mol
Exact Mass449.06
IUPAC Name3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIInChI=1S/C21H15N5O3S2/c1-14-4-6-15(7-5-14)20-19(3-2-10-23-20)29-18-9-8-17(11-16(18)12-22)31(27,28)26-21-24-13-25-30-21/h2-11,13H,1H3,(H,24,25,26)
InChIKeyMNYVCAMKSJNVDE-UHFFFAOYSA-N
XLogP4.37
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71719331) is 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is MNYVCAMKSJNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S2/c1-14-4-6-15(7-5-14)20-19(3-2-10-23-20)29-18-9-8-17(11-16(18)12-22)31(27,28)26-21-24-13-25-30-21/h2-11,13H,1H3,(H,24,25,26).
What are the key properties of 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71719331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).