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

C30H33N5O7S — CID 90955435

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

N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 90955435) has the molecular formula C30H33N5O7S and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 90955435
• Molecular Formula: C30H33N5O7S
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc[n+]([O-])c(C)c2)nc1OCC1CCCO1
• InChI: InChI=1S/C30H33N5O7S/c1-19(2)22-11-12-26(31-17-22)43(37,38)34-29-27(42-25-10-6-5-9-24(25)39-4)30(41-18-23-8-7-15-40-23)33-28(32-29)21-13-14-35(36)20(3)16-21/h5-6,9-14,16-17,19,23H,7-8,15,18H2,1-4H3,(H,32,33,34)
• InChIKey: ILKGTQPMIQKETC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 148.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 90955435) is N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

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

The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc[n+]([O-])c(C)c2)nc1OCC1CCCO1.

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

The InChIKey is ILKGTQPMIQKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7S/c1-19(2)22-11-12-26(31-17-22)43(37,38)34-29-27(42-25-10-6-5-9-24(25)39-4)30(41-18-23-8-7-15-40-23)33-28(32-29)21-13-14-35(36)20(3)16-21/h5-6,9-14,16-17,19,23H,7-8,15,18H2,1-4H3,(H,32,33,34).

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

N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 607.69 g/mol, XLogP of 4.76, 11 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-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 90955435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).