About 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide (PubChem CID 10885807) has the molecular formula C27H30N6O3S
and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide.
Molecular Properties
| Compound Name | 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide |
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| PubChem CID | 10885807 |
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| Molecular Formula | C27H30N6O3S |
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| Molecular Weight | 518.64 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide |
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| SMILES | Cc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(N)cc2)CC1 |
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| InChI | InChI=1S/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3 |
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| InChIKey | MOZOVXPGODUHEI-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 114.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 518.64 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide (CID 10885807) is 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide is Cc1nc2cnccc2n1CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide?
The InChIKey is MOZOVXPGODUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-20-30-25-17-29-14-11-26(25)32(20)18-21-12-15-31(16-13-21)27(34)19-33(23-5-3-2-4-6-23)37(35,36)24-9-7-22(28)8-10-24/h2-11,14,17,21H,12-13,15-16,18-19,28H2,1H3.
What are the key properties of 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide?
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 10885807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).