About 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide
4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide (PubChem CID 172733697) has the molecular formula C38H42N4O6S
and a molecular weight of 682.84 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide |
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| PubChem CID | 172733697 |
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| Molecular Formula | C38H42N4O6S |
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| Molecular Weight | 682.84 g/mol |
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| Exact Mass | 682.28 |
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| IUPAC Name | 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide |
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| SMILES | NS(=O)(=O)c1ccc(OCCC2CCCCC2)c([N+](=O)[O-])c1C(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 |
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| InChI | InChI=1S/C38H42N4O6S/c39-49(46,47)35-20-19-34(48-26-21-28-9-3-1-4-10-28)37(42(44)45)36(35)38(43)30-15-17-32(18-16-30)41-24-22-40(23-25-41)27-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-8,11-20,28H,1,3-4,9-10,21-27H2,(H2,39,46,47) |
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| InChIKey | IDGBUYJRDLJFPM-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 136.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 682.84 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 1 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide?
The IUPAC name of 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide (CID 172733697) is 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide?
The canonical SMILES for 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCC2CCCCC2)c([N+](=O)[O-])c1C(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide?
The InChIKey is IDGBUYJRDLJFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O6S/c39-49(46,47)35-20-19-34(48-26-21-28-9-3-1-4-10-28)37(42(44)45)36(35)38(43)30-15-17-32(18-16-30)41-24-22-40(23-25-41)27-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-8,11-20,28H,1,3-4,9-10,21-27H2,(H2,39,46,47).
What are the key properties of 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide?
4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide has a molecular weight of 682.84 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxy)-3-nitro-2-[4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzoyl]benzenesulfonamide is sourced from PubChem (CID 172733697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).