N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C27H23N7O7S — CID 135543130

About N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 135543130) has the molecular formula C27H23N7O7S and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 135543130
• Molecular Formula: C27H23N7O7S
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.14
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: C=CCOc1nc(-c2ccnc(-c3noc(=O)[nH]3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
• InChI: InChI=1S/C27H23N7O7S/c1-4-13-39-26-22(40-20-8-6-5-7-19(20)38-3)25(34-42(36,37)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(35)41-33-24/h4-12,14-15H,1,13H2,2-3H3,(H,30,31,34)(H,32,33,35)
• InChIKey: LJMGDMKWABEAQM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 184.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 135543130) is N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is C=CCOc1nc(-c2ccnc(-c3noc(=O)[nH]3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC.

What is the InChIKey of N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The InChIKey is LJMGDMKWABEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O7S/c1-4-13-39-26-22(40-20-8-6-5-7-19(20)38-3)25(34-42(36,37)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(35)41-33-24/h4-12,14-15H,1,13H2,2-3H3,(H,30,31,34)(H,32,33,35).

What are the key properties of N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 589.59 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 135543130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).