About [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
[6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24754054) has the molecular formula C23H26ClN3O7S
and a molecular weight of 524.00 g/mol. Its IUPAC name is [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
Molecular Properties
| Compound Name | [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate |
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| PubChem CID | 24754054 |
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| Molecular Formula | C23H26ClN3O7S |
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| Molecular Weight | 524.00 g/mol |
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| Exact Mass | 523.12 |
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| IUPAC Name | [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate |
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| SMILES | COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 |
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| InChI | InChI=1S/C23H26ClN3O7S/c1-14-17-12-19(24)21(34-23(29)27(2)3)13-20(17)33-22(28)18(14)11-15-6-5-7-16(10-15)26-35(30,31)25-8-9-32-4/h5-7,10,12-13,25-26H,8-9,11H2,1-4H3 |
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| InChIKey | YFTFYHQYNHSUKH-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 127.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.00 |
| LogP ≤ 5 | 3.30 |
| 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': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24754054) is [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is YFTFYHQYNHSUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O7S/c1-14-17-12-19(24)21(34-23(29)27(2)3)13-20(17)33-22(28)18(14)11-15-6-5-7-16(10-15)26-35(30,31)25-8-9-32-4/h5-7,10,12-13,25-26H,8-9,11H2,1-4H3.
What are the key properties of [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 524.00 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).