(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

C₂₅H₂₆N₄O₅S — CID 2655908

About (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (PubChem CID 2655908) has the molecular formula C₂₅H₂₆N₄O₅S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
• PubChem CID: 2655908
• Molecular Formula: C₂₅H₂₆N₄O₅S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
• SMILES: Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C25H26N4O5S/c1-19-11-13-21(14-12-19)26-25(30)24(20-7-3-2-4-8-20)27-15-17-28(18-16-27)35(33,34)23-10-6-5-9-22(23)29(31)32/h2-14,24H,15-18H2,1H3,(H,26,30)/t24-/m0/s1
• InChIKey: DBELOEACZXTAJZ-DEOSSOPVSA-N
• XLogP: 3.59
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?

The IUPAC name of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (CID 2655908) is (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.

What is the SMILES notation for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?

The canonical SMILES for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1.

What is the InChIKey of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?

The InChIKey is DBELOEACZXTAJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-19-11-13-21(14-12-19)26-25(30)24(20-7-3-2-4-8-20)27-15-17-28(18-16-27)35(33,34)23-10-6-5-9-22(23)29(31)32/h2-14,24H,15-18H2,1H3,(H,26,30)/t24-/m0/s1.

What are the key properties of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?

(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide has a molecular weight of 494.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 2655908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2655908 — identifiers, structure, computed properties (public domain)

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