About 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid (PubChem CID 15392235) has the molecular formula C35H35N3O7S
and a molecular weight of 641.75 g/mol. Its IUPAC name is 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid |
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| PubChem CID | 15392235 |
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| Molecular Formula | C35H35N3O7S |
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| Molecular Weight | 641.75 g/mol |
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| Exact Mass | 641.22 |
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| IUPAC Name | 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid |
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| SMILES | CC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3cccc(C(=O)O)c3)cc2)CC1 |
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| InChI | InChI=1S/C35H35N3O7S/c1-35(2,3)45-34(41)37-17-15-31(16-18-37)44-30-13-11-29(12-14-30)38(46(42,43)32-6-4-5-27(21-32)33(39)40)23-25-8-10-26-9-7-24(22-36)19-28(26)20-25/h4-14,19-21,31H,15-18,23H2,1-3H3,(H,39,40) |
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| InChIKey | QDQSIDUSUJGLAD-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| TPSA | 137.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.75 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid (CID 15392235) is 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3cccc(C(=O)O)c3)cc2)CC1.
What is the InChIKey of 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid?
The InChIKey is QDQSIDUSUJGLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-35(2,3)45-34(41)37-17-15-31(16-18-37)44-30-13-11-29(12-14-30)38(46(42,43)32-6-4-5-27(21-32)33(39)40)23-25-8-10-26-9-7-24(22-36)19-28(26)20-25/h4-14,19-21,31H,15-18,23H2,1-3H3,(H,39,40).
What are the key properties of 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid?
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid has a molecular weight of 641.75 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 15392235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).