About N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 25205440) has the molecular formula C30H36FN5O3S
and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide |
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| PubChem CID | 25205440 |
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| Molecular Formula | C30H36FN5O3S |
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| Molecular Weight | 565.72 g/mol |
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| Exact Mass | 565.25 |
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| IUPAC Name | N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(N(C[C@H](C)N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1 |
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| InChI | InChI=1S/C30H36FN5O3S/c1-22(35-17-15-27(16-18-35)34-29(37)19-23-7-11-26(31)12-8-23)20-36(28-13-9-25(10-14-28)30(32)33)40(38,39)21-24-5-3-2-4-6-24/h2-14,22,27H,15-21H2,1H3,(H3,32,33)(H,34,37)/t22-/m0/s1 |
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| InChIKey | HKWPNOVVWRMDQP-QFIPXVFZSA-N |
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| XLogP | 3.66 |
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| TPSA | 119.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.72 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide (CID 25205440) is N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide is [H]/N=C(\N)c1ccc(N(C[C@H](C)N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HKWPNOVVWRMDQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36FN5O3S/c1-22(35-17-15-27(16-18-35)34-29(37)19-23-7-11-26(31)12-8-23)20-36(28-13-9-25(10-14-28)30(32)33)40(38,39)21-24-5-3-2-4-6-24/h2-14,22,27H,15-21H2,1H3,(H3,32,33)(H,34,37)/t22-/m0/s1.
What are the key properties of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 565.72 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).