4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

C34H31N5O5S — CID 70244290

About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 70244290) has the molecular formula C34H31N5O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 70244290
• Molecular Formula: C34H31N5O5S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.20
• IUPAC Name: 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#Cc1ccccc1
• InChI: InChI=1S/C34H31N5O5S/c1-34(2,3)25-17-19-26(20-18-25)45(40,41)39-30-29(44-28-16-9-8-15-27(28)42-4)33(38-32(37-30)31-35-21-11-22-36-31)43-23-10-14-24-12-6-5-7-13-24/h5-9,11-13,15-22H,23H2,1-4H3,(H,37,38,39)
• InChIKey: AOZGKZYTGYUKAC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 125.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 70244290) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#Cc1ccccc1.

What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?

The InChIKey is AOZGKZYTGYUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5S/c1-34(2,3)25-17-19-26(20-18-25)45(40,41)39-30-29(44-28-16-9-8-15-27(28)42-4)33(38-32(37-30)31-35-21-11-22-36-31)43-23-10-14-24-12-6-5-7-13-24/h5-9,11-13,15-22H,23H2,1-4H3,(H,37,38,39).

What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 621.72 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70244290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).