About N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 164917025) has the molecular formula C38H38N4O5S
and a molecular weight of 662.81 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
Molecular Properties
| Compound Name | N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide |
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| PubChem CID | 164917025 |
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| Molecular Formula | C38H38N4O5S |
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| Molecular Weight | 662.81 g/mol |
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| Exact Mass | 662.26 |
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| IUPAC Name | N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide |
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| SMILES | COc1ccc(-c2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1 |
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| InChI | InChI=1S/C38H38N4O5S/c1-27-10-7-14-31(22-27)37(43)40-21-20-39-33-16-9-17-34(25-33)41-48(45,46)36-24-30(18-19-35(36)47-3)29-13-8-15-32(23-29)38(44)42(2)26-28-11-5-4-6-12-28/h4-19,22-25,39,41H,20-21,26H2,1-3H3,(H,40,43) |
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| InChIKey | LCCDICCIIOWTER-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 116.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.81 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 164917025) is N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The InChIKey is LCCDICCIIOWTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O5S/c1-27-10-7-14-31(22-27)37(43)40-21-20-39-33-16-9-17-34(25-33)41-48(45,46)36-24-30(18-19-35(36)47-3)29-13-8-15-32(23-29)38(44)42(2)26-28-11-5-4-6-12-28/h4-19,22-25,39,41H,20-21,26H2,1-3H3,(H,40,43).
What are the key properties of N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 662.81 g/mol, XLogP of 6.59, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 164917025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).