BNJAXJZJWMVGQX-UHFFFAOYSA-N

C₂₈H₃₂F₃N₃O₅S₂ — CID 162558777

About BNJAXJZJWMVGQX-UHFFFAOYSA-N

BNJAXJZJWMVGQX-UHFFFAOYSA-N (PubChem CID 162558777) has the molecular formula C₂₈H₃₂F₃N₃O₅S₂ and a molecular weight of 611.71 g/mol. Its IUPAC name is [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone.

Molecular Properties

• Compound Name: BNJAXJZJWMVGQX-UHFFFAOYSA-N
• PubChem CID: 162558777
• Molecular Formula: C₂₈H₃₂F₃N₃O₅S₂
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.17
• IUPAC Name: [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone
• SMILES: Cc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)C3C=CC(C)(C(F)(F)F)CC3C)CC2)c1
• InChI: InChI=1S/C28H32F3N3O5S2/c1-18-5-6-19(2)24(15-18)40-23-8-7-21(34(36)37)16-25(23)41(38,39)33-13-11-32(12-14-33)26(35)22-9-10-27(4,17-20(22)3)28(29,30)31/h5-10,15-16,20,22H,11-14,17H2,1-4H3
• InChIKey: BNJAXJZJWMVGQX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 BNJAXJZJWMVGQX-UHFFFAOYSA-N?

The IUPAC name of BNJAXJZJWMVGQX-UHFFFAOYSA-N (CID 162558777) is [4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone.

What is the SMILES notation for BNJAXJZJWMVGQX-UHFFFAOYSA-N?

The canonical SMILES for BNJAXJZJWMVGQX-UHFFFAOYSA-N is Cc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C(=O)C3C=CC(C)(C(F)(F)F)CC3C)CC2)c1.

What is the InChIKey of BNJAXJZJWMVGQX-UHFFFAOYSA-N?

The InChIKey is BNJAXJZJWMVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5S2/c1-18-5-6-19(2)24(15-18)40-23-8-7-21(34(36)37)16-25(23)41(38,39)33-13-11-32(12-14-33)26(35)22-9-10-27(4,17-20(22)3)28(29,30)31/h5-10,15-16,20,22H,11-14,17H2,1-4H3.

What are the key properties of BNJAXJZJWMVGQX-UHFFFAOYSA-N?

BNJAXJZJWMVGQX-UHFFFAOYSA-N has a molecular weight of 611.71 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for BNJAXJZJWMVGQX-UHFFFAOYSA-N is sourced from PubChem (CID 162558777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162558777 — identifiers, structure, computed properties (public domain)

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