About N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide
N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide (PubChem CID 142748339) has the molecular formula C26H23ClN2O5S
and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide |
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| PubChem CID | 142748339 |
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| Molecular Formula | C26H23ClN2O5S |
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| Molecular Weight | 511.00 g/mol |
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| Exact Mass | 510.10 |
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| IUPAC Name | N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide |
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| SMILES | O=C(C=S(=O)=O)Nc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1 |
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| InChI | InChI=1S/C26H23ClN2O5S/c27-23-8-5-18(29-25(30)16-35(31)32)13-17(23)15-33-26(10-11-26)22-14-28-12-9-20(22)21-3-1-2-4-24(21)34-19-6-7-19/h1-5,8-9,12-14,16,19H,6-7,10-11,15H2,(H,29,30) |
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| InChIKey | RTOFFNFFIXPJPD-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 94.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.00 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?
The IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide (CID 142748339) is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide.
What is the SMILES notation for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?
The canonical SMILES for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide is O=C(C=S(=O)=O)Nc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?
The InChIKey is RTOFFNFFIXPJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c27-23-8-5-18(29-25(30)16-35(31)32)13-17(23)15-33-26(10-11-26)22-14-28-12-9-20(22)21-3-1-2-4-24(21)34-19-6-7-19/h1-5,8-9,12-14,16,19H,6-7,10-11,15H2,(H,29,30).
What are the key properties of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?
N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide has a molecular weight of 511.00 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide is sourced from PubChem (CID 142748339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).