4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide

C26H34N4O7S2 — CID 18184263

About 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 18184263) has the molecular formula C26H34N4O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 18184263
• Molecular Formula: C26H34N4O7S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.19
• IUPAC Name: 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
• SMILES: CCS(=O)(=O)NCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
• InChI: InChI=1S/C26H34N4O7S2/c1-7-38(31,32)27-16-17-36-25-23(37-22-11-9-8-10-21(22)35-6)24(28-18(2)29-25)30-39(33,34)20-14-12-19(13-15-20)26(3,4)5/h8-15,27H,7,16-17H2,1-6H3,(H,28,29,30)
• InChIKey: INXHXQCGJCIVRM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 145.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.00
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-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (CID 18184263) is 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is CCS(=O)(=O)NCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC.

What is the InChIKey of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?

The InChIKey is INXHXQCGJCIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S2/c1-7-38(31,32)27-16-17-36-25-23(37-22-11-9-8-10-21(22)35-6)24(28-18(2)29-25)30-39(33,34)20-14-12-19(13-15-20)26(3,4)5/h8-15,27H,7,16-17H2,1-6H3,(H,28,29,30).

What are the key properties of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 578.71 g/mol, XLogP of 4.00, 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-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18184263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).