About (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977952) has the molecular formula C36H40N2O7S2
and a molecular weight of 676.86 g/mol. Its IUPAC name is (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid |
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| PubChem CID | 14977952 |
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| Molecular Formula | C36H40N2O7S2 |
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| Molecular Weight | 676.86 g/mol |
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| Exact Mass | 676.23 |
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| IUPAC Name | (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid |
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| SMILES | COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1 |
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| InChI | InChI=1S/C36H40N2O7S2/c1-44-31-20-17-28(18-21-31)12-7-4-2-3-5-10-25-45-35-23-19-30(37-34(35)22-24-36(39)40)27-46(41)32-14-11-13-29(26-32)38-47(42,43)33-15-8-6-9-16-33/h6,8-9,11,13-24,26,38H,2-5,7,10,12,25,27H2,1H3,(H,39,40)/b24-22+ |
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| InChIKey | VLBPPLSIRHERBB-ZNTNEXAZSA-N |
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| XLogP | 7.26 |
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| TPSA | 131.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.86 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977952) is (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is VLBPPLSIRHERBB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C36H40N2O7S2/c1-44-31-20-17-28(18-21-31)12-7-4-2-3-5-10-25-45-35-23-19-30(37-34(35)22-24-36(39)40)27-46(41)32-14-11-13-29(26-32)38-47(42,43)33-15-8-6-9-16-33/h6,8-9,11,13-24,26,38H,2-5,7,10,12,25,27H2,1H3,(H,39,40)/b24-22+.
What are the key properties of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 676.86 g/mol, XLogP of 7.26, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).