About 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid
4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 170764117) has the molecular formula C30H31N3O5S
and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid |
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| PubChem CID | 170764117 |
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| Molecular Formula | C30H31N3O5S |
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| Molecular Weight | 545.66 g/mol |
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| Exact Mass | 545.20 |
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| IUPAC Name | 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid |
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| SMILES | Cc1cc(S(N)(=O)=O)ccc1-c1cccc(CN2CC3CC2(C(=O)NC2(c4ccc(C(=O)O)cc4)CC2)C3)c1 |
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| InChI | InChI=1S/C30H31N3O5S/c1-19-13-25(39(31,37)38)9-10-26(19)23-4-2-3-20(14-23)17-33-18-21-15-30(33,16-21)28(36)32-29(11-12-29)24-7-5-22(6-8-24)27(34)35/h2-10,13-14,21H,11-12,15-18H2,1H3,(H,32,36)(H,34,35)(H2,31,37,38) |
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| InChIKey | JBQCTSZTXTZFDQ-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 129.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.66 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid (CID 170764117) is 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid is Cc1cc(S(N)(=O)=O)ccc1-c1cccc(CN2CC3CC2(C(=O)NC2(c4ccc(C(=O)O)cc4)CC2)C3)c1.
What is the InChIKey of 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is JBQCTSZTXTZFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-19-13-25(39(31,37)38)9-10-26(19)23-4-2-3-20(14-23)17-33-18-21-15-30(33,16-21)28(36)32-29(11-12-29)24-7-5-22(6-8-24)27(34)35/h2-10,13-14,21H,11-12,15-18H2,1H3,(H,32,36)(H,34,35)(H2,31,37,38).
What are the key properties of 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 545.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 170764117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).