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

C22H19N7O3S2 — CID 71719357

IUPAC3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2nc(N(C)C)ncc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIInChI=1S/C22H19N7O3S2/c1-14-4-6-15(7-5-14)20-19(12-24-21(27-20)29(2)3)32-18-9-8-17(10-16(18)11-23)34(30,31)28-22-25-13-26-33-22/h4-10,12-13H,1-3H3,(H,25,26,28)
InChIKeyPUSPHCJSPOODBL-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.83
Rot. Bonds7

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

3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71719357) has the molecular formula C22H19N7O3S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71719357
Molecular FormulaC22H19N7O3S2
Molecular Weight493.57 g/mol
Exact Mass493.10
IUPAC Name3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1ccc(-c2nc(N(C)C)ncc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIInChI=1S/C22H19N7O3S2/c1-14-4-6-15(7-5-14)20-19(12-24-21(27-20)29(2)3)32-18-9-8-17(10-16(18)11-23)34(30,31)28-22-25-13-26-33-22/h4-10,12-13H,1-3H3,(H,25,26,28)
InChIKeyPUSPHCJSPOODBL-UHFFFAOYSA-N
XLogP3.83
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71719357) is 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1ccc(-c2nc(N(C)C)ncc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is PUSPHCJSPOODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S2/c1-14-4-6-15(7-5-14)20-19(12-24-21(27-20)29(2)3)32-18-9-8-17(10-16(18)11-23)34(30,31)28-22-25-13-26-33-22/h4-10,12-13H,1-3H3,(H,25,26,28).
What are the key properties of 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 493.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(dimethylamino)-4-(4-methylphenyl)pyrimidin-5-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71719357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).