About 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (PubChem CID 83274217) has the molecular formula C27H26ClN3O6S2
and a molecular weight of 588.11 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide |
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| PubChem CID | 83274217 |
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| Molecular Formula | C27H26ClN3O6S2 |
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| Molecular Weight | 588.11 g/mol |
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| Exact Mass | 587.10 |
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| IUPAC Name | 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide |
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| SMILES | COCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O |
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| InChI | InChI=1S/C27H26ClN3O6S2/c1-36-17-3-16-31-26(32)24(29-19-6-10-21(37-2)11-7-19)25(27(31)33)38-22-12-8-20(9-13-22)30-39(34,35)23-14-4-18(28)5-15-23/h4-15,29-30H,3,16-17H2,1-2H3 |
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| InChIKey | MXJHOWCLDVQNKZ-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 114.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.11 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (CID 83274217) is 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is COCCCN1C(=O)C(Nc2ccc(OC)cc2)=C(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The InChIKey is MXJHOWCLDVQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S2/c1-36-17-3-16-31-26(32)24(29-19-6-10-21(37-2)11-7-19)25(27(31)33)38-22-12-8-20(9-13-22)30-39(34,35)23-14-4-18(28)5-15-23/h4-15,29-30H,3,16-17H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide has a molecular weight of 588.11 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(4-methoxyanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 83274217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).