About N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 110161688) has the molecular formula C28H25ClN4O3S
and a molecular weight of 533.05 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide |
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| PubChem CID | 110161688 |
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| Molecular Formula | C28H25ClN4O3S |
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| Molecular Weight | 533.05 g/mol |
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| Exact Mass | 532.13 |
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| IUPAC Name | N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide |
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| SMILES | Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2Cl)c1 |
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| InChI | InChI=1S/C28H25ClN4O3S/c1-19-7-6-8-20(15-19)16-25-23(27(34)32-37(35,36)26-12-5-4-11-24(26)29)17-30-28(31-25)33-14-13-21-9-2-3-10-22(21)18-33/h2-12,15,17H,13-14,16,18H2,1H3,(H,32,34) |
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| InChIKey | QANPODZWABAYJM-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 92.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 533.05 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (CID 110161688) is N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is QANPODZWABAYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-19-7-6-8-20(15-19)16-25-23(27(34)32-37(35,36)26-12-5-4-11-24(26)29)17-30-28(31-25)33-14-13-21-9-2-3-10-22(21)18-33/h2-12,15,17H,13-14,16,18H2,1H3,(H,32,34).
What are the key properties of N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 110161688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).