About 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 67058907) has the molecular formula C27H30ClFN2O5S
and a molecular weight of 549.06 g/mol. Its IUPAC name is 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid |
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| PubChem CID | 67058907 |
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| Molecular Formula | C27H30ClFN2O5S |
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| Molecular Weight | 549.06 g/mol |
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| Exact Mass | 548.15 |
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| IUPAC Name | 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid |
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| SMILES | CN(CC(O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 |
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| InChI | InChI=1S/C27H30ClFN2O5S/c1-27(2,15-18-10-11-24(28)25(29)12-18)30-16-22(32)17-31(3)37(35,36)23-9-5-7-20(14-23)19-6-4-8-21(13-19)26(33)34/h4-14,22,30,32H,15-17H2,1-3H3,(H,33,34) |
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| InChIKey | VDLZVGVXFCHHOE-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 106.94 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.06 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (CID 67058907) is 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is CN(CC(O)CNC(C)(C)Cc1ccc(Cl)c(F)c1)S(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is VDLZVGVXFCHHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O5S/c1-27(2,15-18-10-11-24(28)25(29)12-18)30-16-22(32)17-31(3)37(35,36)23-9-5-7-20(14-23)19-6-4-8-21(13-19)26(33)34/h4-14,22,30,32H,15-17H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 549.06 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 67058907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).