About N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide
N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide (PubChem CID 70197701) has the molecular formula C33H43N3O3S
and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide.
Molecular Properties
| Compound Name | N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide |
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| PubChem CID | 70197701 |
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| Molecular Formula | C33H43N3O3S |
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| Molecular Weight | 561.79 g/mol |
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| Exact Mass | 561.30 |
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| IUPAC Name | N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide |
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| SMILES | COc1ccc(N(C(C)C)S(=O)(=O)C(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2 |
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| InChI | InChI=1S/C33H43N3O3S/c1-24(2)36(40(37,38)25(3)4)29-16-17-30(39-5)28(20-29)21-34-31-22-35-19-18-33(31,23-35)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,24-25,31-32,34H,18-19,21-23H2,1-5H3 |
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| InChIKey | XTUJTBPUPPXZED-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.79 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The IUPAC name of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide (CID 70197701) is N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide is COc1ccc(N(C(C)C)S(=O)(=O)C(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The InChIKey is XTUJTBPUPPXZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3S/c1-24(2)36(40(37,38)25(3)4)29-16-17-30(39-5)28(20-29)21-34-31-22-35-19-18-33(31,23-35)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,24-25,31-32,34H,18-19,21-23H2,1-5H3.
What are the key properties of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide has a molecular weight of 561.79 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide is sourced from PubChem (CID 70197701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).