4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C27H37N5O6S — CID 18931082

About 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 18931082) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 18931082
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCO
• InChI: InChI=1S/C27H37N5O6S/c1-27(2,3)19-11-13-20(14-12-19)39(34,35)31-24-23(38-22-10-8-7-9-21(22)36-6)25(37-18-17-33)30-26(29-24)28-15-16-32(4)5/h7-14,33H,15-18H2,1-6H3,(H2,28,29,30,31)
• InChIKey: KLXSORYLGZGFHH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 18931082) is 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCO.

What is the InChIKey of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is KLXSORYLGZGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-27(2,3)19-11-13-20(14-12-19)39(34,35)31-24-23(38-22-10-8-7-9-21(22)36-6)25(37-18-17-33)30-26(29-24)28-15-16-32(4)5/h7-14,33H,15-18H2,1-6H3,(H2,28,29,30,31).

What are the key properties of 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 559.69 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18931082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).