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

C25H30ClN3O6S — CID 19934728

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

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19934728) has the molecular formula C25H30ClN3O6S and a molecular weight of 536.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 19934728
• Molecular Formula: C25H30ClN3O6S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.15
• IUPAC Name: 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccc(Cl)c(Oc2c(COCCCO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C25H30ClN3O6S/c1-25(2,3)17-6-9-19(10-7-17)36(31,32)29-24-23(21(27-16-28-24)15-34-13-5-12-30)35-22-14-18(33-4)8-11-20(22)26/h6-11,14,16,30H,5,12-13,15H2,1-4H3,(H,27,28,29)
• InChIKey: UKHCBVPITZCNMO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide (CID 19934728) is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide is COc1ccc(Cl)c(Oc2c(COCCCO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is UKHCBVPITZCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6S/c1-25(2,3)17-6-9-19(10-7-17)36(31,32)29-24-23(21(27-16-28-24)15-34-13-5-12-30)35-22-14-18(33-4)8-11-20(22)26/h6-11,14,16,30H,5,12-13,15H2,1-4H3,(H,27,28,29).

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

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 536.05 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-(3-hydroxypropoxymethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19934728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).