N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C31H30N6O7S2 — CID 18184249

About N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 18184249) has the molecular formula C31H30N6O7S2 and a molecular weight of 662.75 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 18184249
• Molecular Formula: C31H30N6O7S2
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.16
• IUPAC Name: N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H30N6O7S2/c1-21-8-11-24(12-9-21)45(38,39)34-18-19-43-31-28(44-26-7-5-4-6-25(26)42-3)30(35-29(36-31)23-14-16-32-17-15-23)37-46(40,41)27-13-10-22(2)20-33-27/h4-17,20,34H,18-19H2,1-3H3,(H,35,36,37)
• InChIKey: NIUISTMMHSJGFT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 171.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 18184249) is N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The InChIKey is NIUISTMMHSJGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O7S2/c1-21-8-11-24(12-9-21)45(38,39)34-18-19-43-31-28(44-26-7-5-4-6-25(26)42-3)30(35-29(36-31)23-14-16-32-17-15-23)37-46(40,41)27-13-10-22(2)20-33-27/h4-17,20,34H,18-19H2,1-3H3,(H,35,36,37).

What are the key properties of N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 662.75 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 18184249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).