About 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid
6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid (PubChem CID 70090791) has the molecular formula C26H32ClF3N4O5S
and a molecular weight of 605.08 g/mol. Its IUPAC name is 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid.
Molecular Properties
| Compound Name | 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid |
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| PubChem CID | 70090791 |
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| Molecular Formula | C26H32ClF3N4O5S |
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| Molecular Weight | 605.08 g/mol |
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| Exact Mass | 604.17 |
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| IUPAC Name | 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid |
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| SMILES | [H]/N=C(\N)N1CCC(COc2cc(N(CCCCCC(=O)O)S(=O)(=O)c3ccccc3Cl)cc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C26H32ClF3N4O5S/c27-22-6-3-4-7-23(22)40(37,38)34(11-5-1-2-8-24(35)36)20-14-19(26(28,29)30)15-21(16-20)39-17-18-9-12-33(13-10-18)25(31)32/h3-4,6-7,14-16,18H,1-2,5,8-13,17H2,(H3,31,32)(H,35,36) |
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| InChIKey | KGFMOYYCXGZLCM-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 137.02 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.08 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid?
The IUPAC name of 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid (CID 70090791) is 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid.
What is the SMILES notation for 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid?
The canonical SMILES for 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid is [H]/N=C(\N)N1CCC(COc2cc(N(CCCCCC(=O)O)S(=O)(=O)c3ccccc3Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid?
The InChIKey is KGFMOYYCXGZLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4O5S/c27-22-6-3-4-7-23(22)40(37,38)34(11-5-1-2-8-24(35)36)20-14-19(26(28,29)30)15-21(16-20)39-17-18-9-12-33(13-10-18)25(31)32/h3-4,6-7,14-16,18H,1-2,5,8-13,17H2,(H3,31,32)(H,35,36).
What are the key properties of 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid?
6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid has a molecular weight of 605.08 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-N-(2-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]hexanoic acid is sourced from PubChem (CID 70090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).