2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid

C36H49N3O7S — CID 170650742

About 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid

2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid (PubChem CID 170650742) has the molecular formula C36H49N3O7S and a molecular weight of 667.87 g/mol. Its IUPAC name is 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
• PubChem CID: 170650742
• Molecular Formula: C36H49N3O7S
• Molecular Weight: 667.87 g/mol
• Exact Mass: 667.33
• IUPAC Name: 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ncc(C(=O)O)cn3)cc2)cc1
• InChI: InChI=1S/C36H49N3O7S/c1-36(2,3)46-33(40)16-14-12-10-8-6-4-5-7-9-11-13-15-28-17-21-31(22-18-28)45-27-29-19-23-32(24-20-29)47(43,44)39-35-37-25-30(26-38-35)34(41)42/h17-26H,4-16,27H2,1-3H3,(H,41,42)(H,37,38,39)
• InChIKey: LIOXXQKDKOZDQW-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 144.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.87
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid (CID 170650742) is 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ncc(C(=O)O)cn3)cc2)cc1.

What is the InChIKey of 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

The InChIKey is LIOXXQKDKOZDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O7S/c1-36(2,3)46-33(40)16-14-12-10-8-6-4-5-7-9-11-13-15-28-17-21-31(22-18-28)45-27-29-19-23-32(24-20-29)47(43,44)39-35-37-25-30(26-38-35)34(41)42/h17-26H,4-16,27H2,1-3H3,(H,41,42)(H,37,38,39).

What are the key properties of 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid?

2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid has a molecular weight of 667.87 g/mol, XLogP of 8.12, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 170650742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).