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

C26H28ClN3O5S — CID 139550832

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

4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide (PubChem CID 139550832) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 139550832
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide
• SMILES: C#CCCCOc1nc(Cl)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1
• InChI: InChI=1S/C26H28ClN3O5S/c1-6-7-8-16-34-24-22(35-20-11-9-10-19(17-20)33-5)23(28-25(27)29-24)30-36(31,32)21-14-12-18(13-15-21)26(2,3)4/h1,9-15,17H,7-8,16H2,2-5H3,(H,28,29,30)
• InChIKey: YUMSRGLTFDGGGY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide (CID 139550832) is 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide is C#CCCCOc1nc(Cl)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1.

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

The InChIKey is YUMSRGLTFDGGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-6-7-8-16-34-24-22(35-20-11-9-10-19(17-20)33-5)23(28-25(27)29-24)30-36(31,32)21-14-12-18(13-15-21)26(2,3)4/h1,9-15,17H,7-8,16H2,2-5H3,(H,28,29,30).

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

4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide has a molecular weight of 530.05 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-chloro-5-(3-methoxyphenoxy)-6-pent-4-ynoxypyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 139550832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).