3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

C24H22N4O11S — CID 22102522

About 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid (PubChem CID 22102522) has the molecular formula C24H22N4O11S and a molecular weight of 574.52 g/mol. Its IUPAC name is 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
• PubChem CID: 22102522
• Molecular Formula: C24H22N4O11S
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.10
• IUPAC Name: 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
• SMILES: CN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(OC(Cc3ccccc3)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1
• InChI: InChI=1S/C24H22N4O11S/c1-27(2)21(29)14-10-15(22(30)31)12-16(11-14)38-19-18(28(34)35)20(26-24(25-19)40(3,36)37)39-17(23(32)33)9-13-7-5-4-6-8-13/h4-8,10-12,17H,9H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: WWKLKNQKUGHHOA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 216.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?

The IUPAC name of 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid (CID 22102522) is 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid.

What is the SMILES notation for 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?

The canonical SMILES for 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid is CN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(OC(Cc3ccccc3)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1.

What is the InChIKey of 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?

The InChIKey is WWKLKNQKUGHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O11S/c1-27(2)21(29)14-10-15(22(30)31)12-16(11-14)38-19-18(28(34)35)20(26-24(25-19)40(3,36)37)39-17(23(32)33)9-13-7-5-4-6-8-13/h4-8,10-12,17H,9H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?

3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid has a molecular weight of 574.52 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid is sourced from PubChem (CID 22102522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).