N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C33H33N5O7S — CID 54215016

About N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 54215016) has the molecular formula C33H33N5O7S and a molecular weight of 643.72 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 54215016
• Molecular Formula: C33H33N5O7S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc[n+]([O-])cc2)nc1OCCOCc1ccccc1
• InChI: InChI=1S/C33H33N5O7S/c1-23(2)26-13-14-29(34-21-26)46(40,41)37-32-30(45-28-12-8-7-11-27(28)42-3)33(36-31(35-32)25-15-17-38(39)18-16-25)44-20-19-43-22-24-9-5-4-6-10-24/h4-18,21,23H,19-20,22H2,1-3H3,(H,35,36,37)
• InChIKey: PYOHQFSOOSFGAP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 148.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 54215016) is N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

What is the SMILES notation for N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc[n+]([O-])cc2)nc1OCCOCc1ccccc1.

What is the InChIKey of N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The InChIKey is PYOHQFSOOSFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O7S/c1-23(2)26-13-14-29(34-21-26)46(40,41)37-32-30(45-28-12-8-7-11-27(28)42-3)33(36-31(35-32)25-15-17-38(39)18-16-25)44-20-19-43-22-24-9-5-4-6-10-24/h4-18,21,23H,19-20,22H2,1-3H3,(H,35,36,37).

What are the key properties of N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 643.72 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 54215016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).