About N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide
N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide (PubChem CID 155154846) has the molecular formula C24H24ClIN4O4S
and a molecular weight of 626.90 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide |
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| PubChem CID | 155154846 |
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| Molecular Formula | C24H24ClIN4O4S |
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| Molecular Weight | 626.90 g/mol |
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| Exact Mass | 626.03 |
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| IUPAC Name | N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCc2cncnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCI)c(C#N)c1 |
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| InChI | InChI=1S/C24H24ClIN4O4S/c1-24(2,19-10-16(12-27)22(21(25)11-19)33-9-8-26)18-4-6-20(7-5-18)34-14-17-13-28-15-29-23(17)30-35(3,31)32/h4-7,10-11,13,15H,8-9,14H2,1-3H3,(H,28,29,30) |
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| InChIKey | PUTYDVHNZBQAJH-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.90 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide (CID 155154846) is N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide is CC(C)(c1ccc(OCc2cncnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCI)c(C#N)c1.
What is the InChIKey of N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The InChIKey is PUTYDVHNZBQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClIN4O4S/c1-24(2,19-10-16(12-27)22(21(25)11-19)33-9-8-26)18-4-6-20(7-5-18)34-14-17-13-28-15-29-23(17)30-35(3,31)32/h4-7,10-11,13,15H,8-9,14H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
N-[5-[[4-[2-[3-chloro-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide has a molecular weight of 626.90 g/mol, XLogP of 5.09, 10 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-5-cyano-4-(2-iodoethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 155154846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).