About 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate
4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate (PubChem CID 167677520) has the molecular formula C60H59ClN6O12S2
and a molecular weight of 1155.75 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate.
Molecular Properties
| Compound Name | 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate |
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| PubChem CID | 167677520 |
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| Molecular Formula | C60H59ClN6O12S2 |
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| Molecular Weight | 1155.75 g/mol |
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| Exact Mass | 1154.33 |
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| IUPAC Name | 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate |
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| SMILES | CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Cl)cccc12.CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4=O)cc3)cccc12.Nc1ccc(CN2CCOCC2=O)cc1 |
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| InChI | InChI=1S/C30H29N3O6S.C19H16ClNO4S.C11H14N2O2/c1-32(30(35)39-20-23-7-3-2-4-8-23)27-11-5-10-26-25(27)9-6-12-28(26)40(36,37)31-24-15-13-22(14-16-24)19-33-17-18-38-21-29(33)34;1-21(19(22)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(20,23)24;12-10-3-1-9(2-4-10)7-13-5-6-15-8-11(13)14/h2-16,31H,17-21H2,1H3;2-12H,13H2,1H3;1-4H,5-8,12H2 |
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| InChIKey | VAOWHWBCKHDJTG-UHFFFAOYSA-N |
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| XLogP | 9.94 |
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| TPSA | 224.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 81 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1155.75 |
| LogP ≤ 5 | 9.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate?
The IUPAC name of 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate (CID 167677520) is 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate?
The canonical SMILES for 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate is CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Cl)cccc12.CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4=O)cc3)cccc12.Nc1ccc(CN2CCOCC2=O)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate?
The InChIKey is VAOWHWBCKHDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S.C19H16ClNO4S.C11H14N2O2/c1-32(30(35)39-20-23-7-3-2-4-8-23)27-11-5-10-26-25(27)9-6-12-28(26)40(36,37)31-24-15-13-22(14-16-24)19-33-17-18-38-21-29(33)34;1-21(19(22)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(20,23)24;12-10-3-1-9(2-4-10)7-13-5-6-15-8-11(13)14/h2-16,31H,17-21H2,1H3;2-12H,13H2,1H3;1-4H,5-8,12H2.
What are the key properties of 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate?
4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate has a molecular weight of 1155.75 g/mol, XLogP of 9.94, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate is sourced from PubChem (CID 167677520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).