4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide

C26H25ClN4O5S — CID 19595061

About 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19595061) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 19595061
• Molecular Formula: C26H25ClN4O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.12
• IUPAC Name: 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccccc1Oc1c(Cl)nc(-c2cccc[n+]2[O-])nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H25ClN4O5S/c1-26(2,3)17-12-14-18(15-13-17)37(33,34)30-25-22(36-21-11-6-5-10-20(21)35-4)23(27)28-24(29-25)19-9-7-8-16-31(19)32/h5-16H,1-4H3,(H,28,29,30)
• InChIKey: YUKBCVHAUXSWLT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 117.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide (CID 19595061) is 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2cccc[n+]2[O-])nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is YUKBCVHAUXSWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-26(2,3)17-12-14-18(15-13-17)37(33,34)30-25-22(36-21-11-6-5-10-20(21)35-4)23(27)28-24(29-25)19-9-7-8-16-31(19)32/h5-16H,1-4H3,(H,28,29,30).

What are the key properties of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 541.03 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19595061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).