ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C24H25N5O6S — CID 58216475

About ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216475) has the molecular formula C24H25N5O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
• PubChem CID: 58216475
• Molecular Formula: C24H25N5O6S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1
• InChI: InChI=1S/C24H25N5O6S/c1-2-35-24(30)17-12-14-28(15-13-17)23-21(29(31)32)22(25-16-26-23)27-18-8-10-20(11-9-18)36(33,34)19-6-4-3-5-7-19/h3-11,16-17H,2,12-15H2,1H3,(H,25,26,27)
• InChIKey: WAAYNEGHGFKAJM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 144.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 58216475) is ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1.

What is the InChIKey of ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?

The InChIKey is WAAYNEGHGFKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S/c1-2-35-24(30)17-12-14-28(15-13-17)23-21(29(31)32)22(25-16-26-23)27-18-8-10-20(11-9-18)36(33,34)19-6-4-3-5-7-19/h3-11,16-17H,2,12-15H2,1H3,(H,25,26,27).

What are the key properties of ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?

ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).