About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide (PubChem CID 155145108) has the molecular formula C25H24Cl2N4O4S
and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide |
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| PubChem CID | 155145108 |
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| Molecular Formula | C25H24Cl2N4O4S |
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| Molecular Weight | 547.46 g/mol |
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| Exact Mass | 546.09 |
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| IUPAC Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide |
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| SMILES | C=CS(=O)(=O)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1 |
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| InChI | InChI=1S/C25H24Cl2N4O4S/c1-4-36(32,33)31-24-29-11-9-20(30-24)16-35-21-7-5-18(6-8-21)25(2,3)19-13-17(15-28)23(22(27)14-19)34-12-10-26/h4-9,11,13-14H,1,10,12,16H2,2-3H3,(H,29,30,31) |
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| InChIKey | IFTWTYJQOALTJX-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.46 |
| LogP ≤ 5 | 5.41 |
| 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-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide (CID 155145108) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide?
The InChIKey is IFTWTYJQOALTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4S/c1-4-36(32,33)31-24-29-11-9-20(30-24)16-35-21-7-5-18(6-8-21)25(2,3)19-13-17(15-28)23(22(27)14-19)34-12-10-26/h4-9,11,13-14H,1,10,12,16H2,2-3H3,(H,29,30,31).
What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide has a molecular weight of 547.46 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide is sourced from PubChem (CID 155145108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).