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

C24H25N5O6S — CID 67117437

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

ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 67117437) has the molecular formula C24H25N5O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
• PubChem CID: 67117437
• Molecular Formula: C24H25N5O6S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.15
• IUPAC Name: ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ncnc(N(c3ccccc3)S(=O)(=O)c3ccccc3)c2[N+](=O)[O-])CC1
• InChI: InChI=1S/C24H25N5O6S/c1-2-35-24(30)18-13-15-27(16-14-18)22-21(29(31)32)23(26-17-25-22)28(19-9-5-3-6-10-19)36(33,34)20-11-7-4-8-12-20/h3-12,17-18H,2,13-16H2,1H3
• InChIKey: CTPQTYYYOZZBBA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 135.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 67117437) is ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(N(c3ccccc3)S(=O)(=O)c3ccccc3)c2[N+](=O)[O-])CC1.

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

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

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

ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67117437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).