About N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide (PubChem CID 155154794) has the molecular formula C26H28Cl2N4O4S
and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide.
Molecular Properties
| Compound Name | N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide |
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| PubChem CID | 155154794 |
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| Molecular Formula | C26H28Cl2N4O4S |
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| Molecular Weight | 563.51 g/mol |
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| Exact Mass | 562.12 |
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| IUPAC Name | N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide |
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| SMILES | CC(C)S(=O)(=O)Nc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1 |
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| InChI | InChI=1S/C26H28Cl2N4O4S/c1-17(2)37(33,34)32-25-30-14-18(15-31-25)16-36-22-7-5-20(6-8-22)26(3,4)21-11-19(13-29)24(23(28)12-21)35-10-9-27/h5-8,11-12,14-15,17H,9-10,16H2,1-4H3,(H,30,31,32) |
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| InChIKey | JIVWEGULJFEMEG-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 114.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.51 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide (CID 155154794) is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1.
What is the InChIKey of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide?
The InChIKey is JIVWEGULJFEMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-17(2)37(33,34)32-25-30-14-18(15-31-25)16-36-22-7-5-20(6-8-22)26(3,4)21-11-19(13-29)24(23(28)12-21)35-10-9-27/h5-8,11-12,14-15,17H,9-10,16H2,1-4H3,(H,30,31,32).
What are the key properties of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide?
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide has a molecular weight of 563.51 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 155154794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).