1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide

C22H23FN4O6S2 — CID 42523227

About 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide (PubChem CID 42523227) has the molecular formula C22H23FN4O6S2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
• PubChem CID: 42523227
• Molecular Formula: C22H23FN4O6S2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.10
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
• SMILES: COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C22H23FN4O6S2/c1-33-13-12-26-19-7-4-17(27(29)30)14-20(19)34-22(26)24-21(28)15-8-10-25(11-9-15)35(31,32)18-5-2-16(23)3-6-18/h2-7,14-15H,8-13H2,1H3/b24-22-
• InChIKey: HBJFXTIQUSPLIC-GYHWCHFESA-N
• XLogP: 2.92
• TPSA: 124.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide (CID 42523227) is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide is COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide?

The InChIKey is HBJFXTIQUSPLIC-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23FN4O6S2/c1-33-13-12-26-19-7-4-17(27(29)30)14-20(19)34-22(26)24-21(28)15-8-10-25(11-9-15)35(31,32)18-5-2-16(23)3-6-18/h2-7,14-15H,8-13H2,1H3/b24-22-.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide is sourced from PubChem (CID 42523227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).