4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

C33H33N5O6S — CID 19689501

About 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19689501) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 19689501
• Molecular Formula: C33H33N5O6S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.22
• IUPAC Name: 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccc3)cn2)c1
• InChI: InChI=1S/C33H33N5O6S/c1-33(2,3)25-13-15-28(16-14-25)45(39,40)38-30-29(44-27-12-8-11-26(19-27)41-4)31(37-22-36-30)42-17-18-43-32-34-20-24(21-35-32)23-9-6-5-7-10-23/h5-16,19-22H,17-18H2,1-4H3,(H,36,37,38)
• InChIKey: WBDZDEMLEDASKR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 134.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 19689501) is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccc3)cn2)c1.

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

The InChIKey is WBDZDEMLEDASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6S/c1-33(2,3)25-13-15-28(16-14-25)45(39,40)38-30-29(44-27-12-8-11-26(19-27)41-4)31(37-22-36-30)42-17-18-43-32-34-20-24(21-35-32)23-9-6-5-7-10-23/h5-16,19-22H,17-18H2,1-4H3,(H,36,37,38).

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

4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19689501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).