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

C31H35N3O7S — CID 139790288

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

4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 139790288) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 139790288
• Molecular Formula: C31H35N3O7S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.22
• IUPAC Name: 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCCO)n2)cc1
• InChI: InChI=1S/C31H35N3O7S/c1-31(2,3)22-13-17-24(18-14-22)42(36,37)34-29-27(41-26-10-7-6-9-25(26)39-5)30(40-20-8-19-35)33-28(32-29)21-11-15-23(38-4)16-12-21/h6-7,9-18,35H,8,19-20H2,1-5H3,(H,32,33,34)
• InChIKey: QVBJSACWEKQURI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 129.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 139790288) is 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OCCCO)n2)cc1.

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

The InChIKey is QVBJSACWEKQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-31(2,3)22-13-17-24(18-14-22)42(36,37)34-29-27(41-26-10-7-6-9-25(26)39-5)30(40-20-8-19-35)33-28(32-29)21-11-15-23(38-4)16-12-21/h6-7,9-18,35H,8,19-20H2,1-5H3,(H,32,33,34).

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

4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 593.70 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 139790288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).