(3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

C24H22ClFN4O6S — CID 98224683

About (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

(3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 98224683) has the molecular formula C24H22ClFN4O6S and a molecular weight of 548.98 g/mol. Its IUPAC name is (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 98224683
• Molecular Formula: C24H22ClFN4O6S
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.09
• IUPAC Name: (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
• InChI: InChI=1S/C24H22ClFN4O6S/c1-15-23(22(36-28-15)11-8-16-5-2-3-7-20(16)26)37(34,35)29-12-4-6-17(14-29)24(31)27-18-9-10-19(25)21(13-18)30(32)33/h2-3,5,7-11,13,17H,4,6,12,14H2,1H3,(H,27,31)/b11-8+/t17-/m1/s1
• InChIKey: OCWDSBOCVLNRDL-VGMNTSGFSA-N
• XLogP: 4.89
• TPSA: 135.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (CID 98224683) is (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1.

What is the InChIKey of (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is OCWDSBOCVLNRDL-VGMNTSGFSA-N. The full InChI is InChI=1S/C24H22ClFN4O6S/c1-15-23(22(36-28-15)11-8-16-5-2-3-7-20(16)26)37(34,35)29-12-4-6-17(14-29)24(31)27-18-9-10-19(25)21(13-18)30(32)33/h2-3,5,7-11,13,17H,4,6,12,14H2,1H3,(H,27,31)/b11-8+/t17-/m1/s1.

What are the key properties of (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

(3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 548.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(4-chloro-3-nitrophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98224683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).