About 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 11284460) has the molecular formula C24H24ClN3O5S3
and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide |
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| PubChem CID | 11284460 |
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| Molecular Formula | C24H24ClN3O5S3 |
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| Molecular Weight | 566.13 g/mol |
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| Exact Mass | 565.06 |
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| IUPAC Name | 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide |
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| SMILES | NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CC[C@@H](CNS(=O)(=O)/C=C/c3ccc(Cl)s3)C2)cc1 |
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| InChI | InChI=1S/C24H24ClN3O5S3/c25-23-10-9-20(34-23)12-14-35(30,31)27-15-17-11-13-28(16-17)24(29)19-7-5-18(6-8-19)21-3-1-2-4-22(21)36(26,32)33/h1-10,12,14,17,27H,11,13,15-16H2,(H2,26,32,33)/b14-12+/t17-/m0/s1 |
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| InChIKey | XAJKAHCUADPMKM-VSOYFRJCSA-N |
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| XLogP | 3.77 |
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| TPSA | 126.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.13 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 11284460) is 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CC[C@@H](CNS(=O)(=O)/C=C/c3ccc(Cl)s3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is XAJKAHCUADPMKM-VSOYFRJCSA-N. The full InChI is InChI=1S/C24H24ClN3O5S3/c25-23-10-9-20(34-23)12-14-35(30,31)27-15-17-11-13-28(16-17)24(29)19-7-5-18(6-8-19)21-3-1-2-4-22(21)36(26,32)33/h1-10,12,14,17,27H,11,13,15-16H2,(H2,26,32,33)/b14-12+/t17-/m0/s1.
What are the key properties of 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 566.13 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]methyl]pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11284460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).