About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide (PubChem CID 146484274) has the molecular formula C25H26Cl2N4O4S
and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide |
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| PubChem CID | 146484274 |
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| Molecular Formula | C25H26Cl2N4O4S |
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| Molecular Weight | 549.48 g/mol |
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| Exact Mass | 548.11 |
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| IUPAC Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide |
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| SMILES | Cc1cnc(NS(C)(=O)=O)nc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1 |
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| InChI | InChI=1S/C25H26Cl2N4O4S/c1-16-14-29-24(31-36(4,32)33)30-22(16)15-35-20-7-5-18(6-8-20)25(2,3)19-11-17(13-28)23(21(27)12-19)34-10-9-26/h5-8,11-12,14H,9-10,15H2,1-4H3,(H,29,30,31) |
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| InChIKey | RHMINSZZIGELKG-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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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 | 10 |
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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 | 549.48 |
| LogP ≤ 5 | 5.20 |
| 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]-5-methylpyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide (CID 146484274) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide is Cc1cnc(NS(C)(=O)=O)nc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide?
The InChIKey is RHMINSZZIGELKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-16-14-29-24(31-36(4,32)33)30-22(16)15-35-20-7-5-18(6-8-20)25(2,3)19-11-17(13-28)23(21(27)12-19)34-10-9-26/h5-8,11-12,14H,9-10,15H2,1-4H3,(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]-5-methylpyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide has a molecular weight of 549.48 g/mol, XLogP of 5.20, 10 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]-5-methylpyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146484274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).